Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010476

Phytochemical name: Isovaleronitrile

Synonymous chemical names:
isovaleronitrile

External chemical identifiers:
CID:CID_12244, ChEMBL:CHEMBL3186839, ZINC:ZINC000001683104, FDASRS:N2G72X091L, SureChEMBL:SCHEMBL57648, MolPort-003-929-782

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Chemical structure information

SMILES:
CC(CC#N)C

InChI:
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

InChIKey:
QHDRKFYEGYYIIK-UHFFFAOYSA-N

DeepSMILES:
CCCC#N)))C

Functional groups:
CC#N

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT000343, MSBNK-EPA-ENTACT_AGILENT000344, MSBNK-EPA-ENTACT_AGILENT000345

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Organic cyanides

NP-Likeness score: -0.7

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Chemical structure download