Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110689
Identification
Name: 2-iminopropanoate
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C3H4NO2
Average Molecular Weight: 87.0320284099
Monoisotopic Molecular Weight: 87.0320284099
InChI Key: DUAWRLXHCUAWMK-UHFFFAOYSA-M
InChI: InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=N)C(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
Kingdom Organic compounds
Super ClassOrganic nitrogen compounds
Class Organonitrogen compounds
Sub ClassImines
Direct Parent Ketimines
Alternative Parents
Substituents
  • Ketimine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • monocarboxylic acid anion (CHEBI:77456)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass86.0694ChemAxon
logP-1.1243ChemAxon
H-bond acceptors3ChemAxon
H-bond donors1ChemAxon
Rotatable bonds1ChemAxon
PSA63.9800ChemAxon
RO5 violations0ChemAxon
RO3 violations1ChemAxon
Refractivity19.9552ChemAxon
Atoms10ChemAxon
Rings0ChemAxon
Heavy atoms6ChemAxon
Hydrogen atoms4ChemAxon
Heteroatoms3ChemAxon
N/O atoms3ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 1ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-16015