methyl 4-[4-(4-methoxycarbonyl-2-nitro-phenyl)-1,4-diazepan-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-(4-methoxycarbonyl-2-nitro-phenyl)-1,4-diazepan-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-[4-(4-methoxycarbonyl-2-nitro-phenyl)-1,4-diazepan-1-yl]-3-nitro-benzoate CAS Name: 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-(4-carbomethoxy-2-nitro-phenyl)-1,4-diazepan-1-yl]-3-nitro-benzoic acid methyl ester Formula: C21H22N4O8 MolecularWeight: 458.42138

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O8/c1-32-20(26)14-4-6-16(18(12-14)24(28)29)22-8-3-9-23(11-10-22)17-7-5-15(21(27)33-2)13-19(17)25(30)31/h4-7,12-13H,3,8-11H2,1-2H3