ECMDB: beta-Lactam (ECMDB23897) (M2MDB005657)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

Record Information

Version

2.0

Creation Date

2015-06-08 16:27:26 -0600

Update Date

2015-08-05 16:22:05 -0600

Secondary Accession Numbers

ECMDB23897

Identification

Name:

beta-Lactam

Description

A lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon

Structure

MOL SDF PDB SMILES InChI

Synonyms:

1-Nitroethane
b-Lactam
Nitroethan
β-Lactam

Chemical Formula:

C₂H₅NO₂

Weight:

Average: 75.0666
Monoisotopic: 75.032028409

InChI Key:

MCSAJNNLRCFZED-UHFFFAOYSA-N

InChI:

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

CAS number:

Not Available

IUPAC Name:

nitroethane

Traditional IUPAC Name:

nitroethane

SMILES:

CCN(=O)=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitroalkane (CHEBI:16268 )
a small molecule (CPD-12077 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	27.2 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.38	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.34 m³·mol⁻¹	ChemAxon
Polarizability	6.54 Å³	ChemAxon
Number of Rings	0	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:

beta-Lactam + Water <> Substituted beta-amino acid

SMPDB Pathways:

Not Available

KEGG Pathways:

Penicillin and cephalosporin biosynthesis ec00311
beta-Lactam resistance ec00312

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	splash10-004i-9000000000-940daaadad8b27575a28	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-83e660ca5faa16ab9934	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-83040018f6f4a758a847	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9000000000-e35195aa29a556f05aca	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-4ceda5dad2dced3e458a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-45d162545d2ef4de936a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-3f5db0ec2c8aa30b5d87	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-888e96b912dd889ca58a	View in MoNA
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	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	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	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	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

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	16268
HMDB ID	Not Available
Pubchem Compound ID	6587
Kegg ID	C01866
ChemSpider ID	Not Available
Wikipedia ID	Nitroethane
BioCyc ID	Not Available

beta-Lactam (ECMDB23897) (M2MDB005657)

Structure for #<Compound:0x85d3af88>