Summary

IMPPAT Phytochemical identifier: IMPHY017685

Phytochemical name: 3-Methyl-1-nitrobutane

Synonymous chemical names:
1-nitro-3-methylbutane, 3-methyl-1-nitro-butane

External chemical identifiers:
CID:69396, ZINC:ZINC000001845911, FDASRS:2044IXU3WI, SureChEMBL:SCHEMBL265274, MolPort-001-781-904

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Chemical structure information

SMILES:
CC(CC[N+](=O)[O-])C

InChI:
InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3

InChIKey:
FEJLPMVSVDSKHJ-UHFFFAOYSA-N

DeepSMILES:
CCCC[N+]=O)[O-]))))C

Functional groups:
C[N+](=O)[O-]

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic 1,3-dipolar compounds

ClassyFire Class: Allyl-type 1,3-dipolar organic compounds

ClassyFire Subclass: Organic nitro compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP-Likeness score: -0.072

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Chemical structure download