ECMDB: 1-Methylnicotinamide (ECMDB24052) (M2MDB006169)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

Record Information

Version

2.0

Creation Date

2015-09-08 17:48:45 -0600

Update Date

2015-09-08 17:48:45 -0600

Secondary Accession Numbers

ECMDB24052

Identification

Name:

1-Methylnicotinamide

Description

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms:

Value	Source
1-Methyl nicotinamide	ChEBI
1-Methylnicotinamide cation	ChEBI
3-(Aminocarbonyl)-1-methylpyridinium	ChEBI
3-Carbamoyl-1-methylpyridin-1-ium	ChEBI
N(1)-Methylnicotinamide	ChEBI
N-1-Methylnicotinamide	ChEBI
Trigonellinamide	ChEBI
1-Methyl-3-carbamoylpyridinium	HMDB
1-Methyl-3-carbamoylpyridinium cation	HMDB
3-Amido-N-methylpyridinium: 1-methyl-3-pyridinecarboxamide	HMDB
3-Carbamoyl-1-methyl-pyridinium	HMDB
I-methyl nicotinamide	HMDB
N'-methylnicotinamide	HMDB
N'Methylnicotinamide	HMDB
N-Methyl-3-carbamidopyridinium	HMDB
N-Methyl-3-carbamoylpyridinium ion	HMDB
N1-Methylnicotinamide	HMDB
N(1)-Methylnicotinamide chloride	HMDB
N(1)-Methylnicotinamide cyanide	HMDB
N(1)-Methylnicotinamide fluoride	HMDB
N(1)-Methylnicotinamide iodide, 3-(aminocarbonyl-13C)-labeled	HMDB
N(1)-Methylnicotinamide methylsulfate	HMDB
N(1)-Methylnicotinamide perchlorate	HMDB
N(1)-Methylnicotinamide bromide	HMDB
N(1)-Methylnicotinamide iodide	HMDB
N(1)-Methylnicotinamide tetrafluoroborate (1-)	HMDB
Trigonellamide chloride	HMDB

Chemical Formula:

C₇H₉N₂O

Weight:

Average: 137.1592
Monoisotopic: 137.07148792

InChI Key:

LDHMAVIPBRSVRG-UHFFFAOYSA-O

InChI:

InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

CAS number:

Not Available

IUPAC Name:

3-carbamoyl-1-methylpyridin-1-ium

Traditional IUPAC Name:

1-methylnicotinamide

SMILES:

C[N+]1=CC=CC(=C1)C(N)=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
N-methylpyridinium
Pyridinium
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridinium ion (CHEBI:16797 )
a small molecule (CPD-396 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.72 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-4.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.13 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5900000000-5a5fd45836c387d92371	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0900000000-c99e0e70357eb6fa74bb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-93675f2b9efbaba4d471	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fvl-9000000000-b1e908db583e418c2545	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-000i-0900000000-9c3104d60f21f6375b0c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-000i-1900000000-e500f262d42edb9b3ad7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0006-9200000000-496b2cf62a07bea4f746	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-002f-9000000000-a17b3a63979577f6fa9e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-00ou-9000000000-46a856cd097a7a14dc90	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-000l-6900000000-360fb882a925f7e9edc9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive	splash10-0006-9000000000-babd4e89db309a5c74cf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-0900000000-9c3104d60f21f6375b0c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-1900000000-e500f262d42edb9b3ad7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9200000000-052c844f974abba065eb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-002f-9000000000-a17b3a63979577f6fa9e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00ou-9000000000-2fe6c195129f32a62a3c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000l-6900000000-360fb882a925f7e9edc9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-9000000000-babd4e89db309a5c74cf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0900000000-08a578fa81c8d41a4fe6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-d889aade6d1014ffb393	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-1900000000-8052aba6067c868e594f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-579bc8310420ec3d8786	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-141e3a418b748abf9e1d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-33499eeb5abff5a8b53b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-e45f804a013c97310f00	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-5527bd16347dfbb8af1b	View in MoNA
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	16797
HMDB ID	HMDB0000699
Pubchem Compound ID	457
Kegg ID	C02918
ChemSpider ID	444
Wikipedia ID	1-Methylnicotinamide
BioCyc ID	Not Available

1-Methylnicotinamide (ECMDB24052) (M2MDB006169)

Structure for #<Compound:0x82fd6678>