ethanedioic acid; [4-(3-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone

Systemtic Name: ethanedioic acid; [4-(3-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone Openeye Name: [4-(3-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid CAS Name: [4-(3-methylcyclohexyl)-1-piperazinyl]-(4-nitrophenyl)methanone; oxalic acid IUPAC Name: [4-(3-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid Traditional Name: [4-(3-methylcyclohexyl)piperazino]-(4-nitrophenyl)methanone; oxalic acid Formula: C20H27N3O7 MolecularWeight: 421.44428

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1CCCC(C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C18H25N3O3.C2H2O4/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)21(23)24;3-1(4)2(5)6/h5-8,14,17H,2-4,9-13H2,1H3;(H,3,4)(H,5,6)