Summary

IMPPAT Phytochemical identifier: IMPHY006984

Phytochemical name: 3-Butenenitrile

Synonymous chemical names:
allyl cyanide, allyl-cyanide

External chemical identifiers:
CID:8009, ZINC:ZINC000001641012, FDASRS:527U1WJJ18, SureChEMBL:SCHEMBL149810, MolPort-001-779-791

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Chemical structure information

SMILES:
C=CCC#N

InChI:
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2

InChIKey:
SJNALLRHIVGIBI-UHFFFAOYSA-N

DeepSMILES:
C=CCC#N

Functional groups:
C=CC, CC#N

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Organic cyanides

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.514

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Chemical structure download