(4-cyanophenyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (4-cyanophenyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-cyanophenyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-cyanophenyl) ester IUPAC Name: (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-cyanophenyl) ester Formula: C20H19N3O4 MolecularWeight: 365.38256

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O4/c21-14-15-5-8-17(9-6-15)27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2