[4-[(5-bromanyl-2-methoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; ethanedioic acid

Systemtic Name: [4-[(5-bromanyl-2-methoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; ethanedioic acid Openeye Name: [4-[(5-bromo-2-methoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid CAS Name: [4-[(5-bromo-2-methoxyphenyl)methyl]-1-piperazinyl]-(4-nitrophenyl)methanone; oxalic acid IUPAC Name: [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid Traditional Name: [4-(5-bromo-2-methoxy-benzyl)piperazino]-(4-nitrophenyl)methanone; oxalic acid Formula: C21H22BrN3O8 MolecularWeight: 524.31868

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C19H20BrN3O4.C2H2O4/c1-27-18-7-4-16(20)12-15(18)13-21-8-10-22(11-9-21)19(24)14-2-5-17(6-3-14)23(25)26;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)