dimethyl 5-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C23H25N3O7 MolecularWeight: 455.4605

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N3O7/c1-32-22(28)16-11-17(23(29)33-2)13-18(12-16)24-21(27)15-7-8-19(20(14-15)26(30)31)25-9-5-3-4-6-10-25/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,24,27)