[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-methyl-6-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-methyl-6-nitro-benzoate Openeye Name: [2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-methyl-6-nitro-benzoate CAS Name: 2-methyl-6-nitrobenzoic acid [2-[2,5-dimethyl-1-(3-methylbutyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate Traditional Name: 2-methyl-6-nitro-benzoic acid [2-(1-isoamyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H26N2O5 MolecularWeight: 386.44154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=C(N(C(=C2)C)CCC(C)C)C

Isomeric SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=C(N(C(=C2)C)CCC(C)C)C

InChI

InChI=1S/C21H26N2O5/c1-13(2)9-10-22-15(4)11-17(16(22)5)19(24)12-28-21(25)20-14(3)7-6-8-18(20)23(26)27/h6-8,11,13H,9-10,12H2,1-5H3