[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C21H24N4O5 MolecularWeight: 412.43906

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O5/c22-18-10-5-15(13-19(18)25(28)29)21(27)30-14-20(26)23-16-6-8-17(9-7-16)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14,22H2,(H,23,26)