Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001872

Phytochemical name: Methyl 4-methyl-4-nitropentanoate

Synonymous chemical names:
pentanoic,acid, 4-methyl-4-nitro-,methyl ester

External chemical identifiers:
CID:CID_247995, ZINC:ZINC000001691721, SureChEMBL:SCHEMBL475682, MolPort-001-781-570

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Chemical structure information

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

InChI:
InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-4-6(9)12-3/h4-5H2,1-3H3

InChIKey:
MROVMGGCWUQHMR-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC[N+]=O)[O-]))C)C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP-Likeness score: -0.189

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Chemical structure download