[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 5-chloranyl-2-nitro-benzoate

Systemtic Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 5-chloranyl-2-nitro-benzoate Openeye Name: [2-[4-(m-tolylmethyl)piperazin-1-yl]-2-oxo-ethyl] 5-chloro-2-nitro-benzoate CAS Name: 5-chloro-2-nitrobenzoic acid [2-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate Traditional Name: 5-chloro-2-nitro-benzoic acid [2-keto-2-[4-(3-methylbenzyl)piperazino]ethyl] ester Formula: C21H22ClN3O5 MolecularWeight: 431.86948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O5/c1-15-3-2-4-16(11-15)13-23-7-9-24(10-8-23)20(26)14-30-21(27)18-12-17(22)5-6-19(18)25(28)29/h2-6,11-12H,7-10,13-14H2,1H3