(E)-but-2-enedioic acid; 2-methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-1,5-dihydro-2,4-benzodiazepine

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-1,5-dihydro-2,4-benzodiazepine Openeye Name: fumaric acid; 2-methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-1,5-dihydro-2,4-benzodiazepine CAS Name: (E)-2-butenedioic acid; 2-methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-1,5-dihydro-2,4-benzodiazepine IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-1,5-dihydro-2,4-benzodiazepine Traditional Name: fumaric acid; 2-methyl-3-(4-nitrobenzyl)-5-phenyl-1,5-dihydro-2,4-benzodiazepine Formula: C27H25N3O6 MolecularWeight: 487.5039

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC2=CC=CC=C2C(N=C1CC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CC2=CC=CC=C2C(N=C1CC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H21N3O2.C4H4O4/c1-25-16-19-9-5-6-10-21(19)23(18-7-3-2-4-8-18)24-22(25)15-17-11-13-20(14-12-17)26(27)28;5-3(6)1-2-4(7)8/h2-14,23H,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+