Summary

IMPPAT Phytochemical identifier: IMPHY010043

Phytochemical name: 4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile

Synonymous chemical names:
1-cyano-2-hydroxymethyl-prop-1-ene-3-ol

External chemical identifiers:
CID:5316227, SureChEMBL:SCHEMBL10931353

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Chemical structure information

SMILES:
OCC(=CC#N)CO

InChI:
InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2

InChIKey:
DIBCQZAAUOUKOX-UHFFFAOYSA-N

DeepSMILES:
OCC=CC#N)))CO

Functional groups:
CC(C)=CC#N, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Cyanides

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.612

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Chemical structure download