[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 2-azanyl-5-nitro-benzoate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 2-azanyl-5-nitro-benzoate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 2-amino-5-nitro-benzoate CAS Name: 2-amino-5-nitrobenzoic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate Traditional Name: 2-amino-5-nitro-benzoic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C21H24N4O5 MolecularWeight: 412.43906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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