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CHEBI:87599 - 3-cyano-2-butanone

ChEBI IDCHEBI:87599
ChEBI Name3-cyano-2-butanone
Stars
DefinitionA methyl ketone that is butan-2-one substituted by a cyano group at position 3.
Last Modified20 August 2015
Submitternamrata
DownloadsMolfile
FormulaC5H7NO
Net Charge0
Average Mass97.117
Monoisotopic Mass97.05276
SMILESCC(=O)C(C)C#N
InChIInChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3
InChIKeyAMQCWPDDXYOEER-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3-cyano-2-butanone (CHEBI:87599) has functional parent butan-2-one (CHEBI:28398)
3-cyano-2-butanone (CHEBI:87599) has role metabolite (CHEBI:25212)
3-cyano-2-butanone (CHEBI:87599) is a methyl ketone (CHEBI:51867)
3-cyano-2-butanone (CHEBI:87599) is a nitrile (CHEBI:18379)
IUPAC Name 
2-methyl-3-oxobutanenitrile
Synonym  Source
2-methyl-3-keto-butyronitrileChEBI
Registry NumbersSources
Reaxys:878249Reaxys