Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018169

Phytochemical name: 2-Methyl-1-nitroprop-1-ene

Synonymous chemical names:
2-Methyl-1-nitroprop-1-ene

External chemical identifiers:
CID:CID_96830, Molport-022-470-344

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Chemical structure information

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

InChI:
InChI=1S/C4H7NO2/c1-4(2)3-5(6)7/h3H,1-2H3

InChIKey:
VXMMUDFDTWWSQT-UHFFFAOYSA-N

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

Functional groups:
CC(C)=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-Likeness score: -0.099

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Chemical structure download