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

Systemtic Name: [2-(4-bromophenyl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(4-bromophenyl)-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(4-bromophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-(4-bromophenyl)-2-keto-ethyl] ester Formula: C21H21BrN2O5 MolecularWeight: 461.30584

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21BrN2O5/c1-14-3-2-10-23(12-14)18-9-6-16(11-19(18)24(27)28)21(26)29-13-20(25)15-4-7-17(22)8-5-15/h4-9,11,14H,2-3,10,12-13H2,1H3