CHEBI:87599 - 3-cyano-2-butanone

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ChEBI Name 3-cyano-2-butanone
ChEBI ID CHEBI:87599
Definition A methyl ketone that is butan-2-one substituted by a cyano group at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C5H7NO
Net Charge 0
Average Mass 97.11520
Monoisotopic Mass 97.05276
InChI InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3
InChIKey AMQCWPDDXYOEER-UHFFFAOYSA-N
SMILES CC(C#N)C(C)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-butyronitrile ChEBI
Registry Number Type Source
878249 Reaxys Registry Number Reaxys
Last Modified
20 August 2015