ethanedioic acid; 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone

Systemtic Name: ethanedioic acid; 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone Openeye Name: 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone; oxalic acid CAS Name: 1-[4-[(3-nitrophenyl)methyl]-1-piperazinyl]-2-phenylethanone; oxalic acid IUPAC Name: 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone; oxalic acid Traditional Name: 1-[4-(3-nitrobenzyl)piperazino]-2-phenyl-ethanone; oxalic acid Formula: C21H23N3O7 MolecularWeight: 429.42322

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H21N3O3.C2H2O4/c23-19(14-16-5-2-1-3-6-16)21-11-9-20(10-12-21)15-17-7-4-8-18(13-17)22(24)25;3-1(4)2(5)6/h1-8,13H,9-12,14-15H2;(H,3,4)(H,5,6)