[2-(3,4-dichlorophenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(3,4-dichlorophenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3,4-dichlorophenyl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3,4-dichlorophenyl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(3,4-dichlorophenyl)-2-keto-ethyl] ester Formula: C21H20Cl2N2O5 MolecularWeight: 451.2999

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H20Cl2N2O5/c22-16-7-5-14(11-17(16)23)20(26)13-30-21(27)15-6-8-18(19(12-15)25(28)29)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2