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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C21H21BrN2O5/c1-14-7-9-23(10-8-14)18-6-5-16(12-19(18)24(27)28)21(26)29-13-20(25)15-3-2-4-17(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3