(E)-but-2-enedioic acid; 1-(5-chloranylpyridin-3-yl)-1,5-diazocane

Systemtic Name: (E)-but-2-enedioic acid; 1-(5-chloranylpyridin-3-yl)-1,5-diazocane Openeye Name: 1-(5-chloro-3-pyridyl)-1,5-diazocane; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(5-chloro-3-pyridinyl)-1,5-diazocane IUPAC Name: (E)-but-2-enedioic acid; 1-(5-chloropyridin-3-yl)-1,5-diazocane Traditional Name: 1-(5-chloro-3-pyridyl)-1,5-diazocane; fumaric acid Formula: C15H20ClN3O4 MolecularWeight: 341.79

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCCN(C1)C2=CC(=CN=C2)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CNCCCN(C1)C2=CC(=CN=C2)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C11H16ClN3.C4H4O4/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15;5-3(6)1-2-4(7)8/h7-9,13H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+