[2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(3-nitrophenyl)-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-keto-2-(3-nitrophenyl)ethyl] ester Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O7/c1-14-4-3-9-22(12-14)18-8-7-16(11-19(18)24(29)30)21(26)31-13-20(25)15-5-2-6-17(10-15)23(27)28/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3