(E)-but-2-enedioic acid; 4-ethynyl-4-(2-nitrophenoxy)piperidine

Systemtic Name: (E)-but-2-enedioic acid; 4-ethynyl-4-(2-nitrophenoxy)piperidine Openeye Name: 4-ethynyl-4-(2-nitrophenoxy)piperidine; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-ethynyl-4-(2-nitrophenoxy)piperidine IUPAC Name: (E)-but-2-enedioic acid; 4-ethynyl-4-(2-nitrophenoxy)piperidine Traditional Name: 4-ethynyl-4-(2-nitrophenoxy)piperidine; fumaric acid Formula: C17H18N2O7 MolecularWeight: 362.33402

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1(CCNCC1)OC2=CC=CC=C2[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

C#CC1(CCNCC1)OC2=CC=CC=C2[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H14N2O3.C4H4O4/c1-2-13(7-9-14-10-8-13)18-12-6-4-3-5-11(12)15(16)17;5-3(6)1-2-4(7)8/h1,3-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+