(E)-but-2-enedioic acid; N-methyl-1-(4-nitrophenyl)piperidin-4-amine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-1-(4-nitrophenyl)piperidin-4-amine Openeye Name: fumaric acid; N-methyl-1-(4-nitrophenyl)piperidin-4-amine CAS Name: (E)-2-butenedioic acid; N-methyl-1-(4-nitrophenyl)-4-piperidinamine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-1-(4-nitrophenyl)piperidin-4-amine Traditional Name: fumaric acid; methyl-[1-(4-nitrophenyl)-4-piperidyl]amine Formula: C16H21N3O6 MolecularWeight: 351.35444

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Descriptors Computed from Structure

Canonical SMILES:

CNC1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNC1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H17N3O2.C4H4O4/c1-13-10-6-8-14(9-7-10)11-2-4-12(5-3-11)15(16)17;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+