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

Systemtic Name: (4-ethanoylphenyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-acetylphenyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-acetylphenyl) ester IUPAC Name: (4-acetylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-acetylphenyl) ester Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5/c1-15(24)16-6-9-18(10-7-16)28-21(25)17-8-11-19(20(14-17)23(26)27)22-12-4-2-3-5-13-22/h6-11,14H,2-5,12-13H2,1H3