(E)-but-2-enedioic acid; (1R,5S)-6-(6-chloranylpyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane

Systemtic Name: (E)-but-2-enedioic acid; (1R,5S)-6-(6-chloranylpyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane Openeye Name: (1R,5S)-6-(6-chloro-3-pyridyl)-3,6-diazabicyclo[3.2.0]heptane; fumaric acid CAS Name: (E)-2-butenedioic acid; (1R,5S)-6-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane IUPAC Name: (E)-but-2-enedioic acid; (1R,5S)-6-(6-chloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane Traditional Name: (1R,5S)-6-(6-chloro-3-pyridyl)-3,6-diazabicyclo[3.2.0]heptane; fumaric acid Formula: C14H16ClN3O4 MolecularWeight: 325.74754

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CN(C2CN1)C3=CN=C(C=C3)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1[C@@H]2CN([C@@H]2CN1)C3=CN=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C10H12ClN3.C4H4O4/c11-10-2-1-8(4-13-10)14-6-7-3-12-5-9(7)14;5-3(6)1-2-4(7)8/h1-2,4,7,9,12H,3,5-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,9-;/m1./s1