(E)-but-2-enedioic acid; 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)pyridine-3-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)pyridine-3-carbonitrile Openeye Name: 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)pyridine-3-carbonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)-3-pyridinecarbonitrile IUPAC Name: (E)-but-2-enedioic acid; 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)pyridine-3-carbonitrile Traditional Name: 5-(4,7-diazabicyclo[4.2.0]octan-7-yl)nicotinonitrile; fumaric acid Formula: C16H18N4O4 MolecularWeight: 330.33852

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC2C1CN2C3=CN=CC(=C3)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CNCC2C1CN2C3=CN=CC(=C3)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C12H14N4.C4H4O4/c13-4-9-3-11(6-15-5-9)16-8-10-1-2-14-7-12(10)16;5-3(6)1-2-4(7)8/h3,5-6,10,12,14H,1-2,7-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+