(E)-but-2-enedioic acid; 1-(5-cyclopropylpyridin-3-yl)-1,4-diazepane

Systemtic Name: (E)-but-2-enedioic acid; 1-(5-cyclopropylpyridin-3-yl)-1,4-diazepane Openeye Name: 1-(5-cyclopropyl-3-pyridyl)-1,4-diazepane; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane IUPAC Name: (E)-but-2-enedioic acid; 1-(5-cyclopropylpyridin-3-yl)-1,4-diazepane Traditional Name: 1-(5-cyclopropyl-3-pyridyl)-1,4-diazepane; fumaric acid Formula: C17H23N3O4 MolecularWeight: 333.38222

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCN(C1)C2=CN=CC(=C2)C3CC3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CNCCN(C1)C2=CN=CC(=C2)C3CC3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H19N3.C4H4O4/c1-4-14-5-7-16(6-1)13-8-12(9-15-10-13)11-2-3-11;5-3(6)1-2-4(7)8/h8-11,14H,1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+