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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-anilino-3-nitro-benzoate CAS Name: 4-anilino-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-anilino-3-nitrobenzoate Traditional Name: 4-anilino-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c25-20(23-12-6-1-2-7-13-23)15-29-21(26)16-10-11-18(19(14-16)24(27)28)22-17-8-4-3-5-9-17/h3-5,8-11,14,22H,1-2,6-7,12-13,15H2