3-(4-nitrophenyl)carbonyl-4-phenylmethoxy-azepane-1-carboxylate

Systemtic Name: 3-(4-nitrophenyl)carbonyl-4-phenylmethoxy-azepane-1-carboxylate Openeye Name: 4-benzyloxy-3-(4-nitrobenzoyl)azepane-1-carboxylate CAS Name: 3-[(4-nitrophenyl)-oxomethyl]-4-phenylmethoxy-1-azepanecarboxylate IUPAC Name: 3-(4-nitrobenzoyl)-4-phenylmethoxyazepane-1-carboxylate Traditional Name: 4-benzoxy-3-(4-nitrobenzoyl)azepane-1-carboxylate Formula: C21H21N2O6- MolecularWeight: 397.40124

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(CN(C1)C(=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-])OCC3=CC=CC=C3

Isomeric SMILES

C1CC(C(CN(C1)C(=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-])OCC3=CC=CC=C3

InChI

InChI=1S/C21H22N2O6/c24-20(16-8-10-17(11-9-16)23(27)28)18-13-22(21(25)26)12-4-7-19(18)29-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,25,26)/p-1