[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 2-nitrobenzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5/c25-20(15-29-21(26)18-7-3-4-8-19(18)24(27)28)22-16-9-11-17(12-10-16)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-15H2,(H,22,25)