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

Systemtic Name: [2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3-nitrophenyl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O7/c25-20(15-6-5-7-17(12-15)23(27)28)14-31-21(26)16-8-9-18(19(13-16)24(29)30)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11,14H2