(E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; pyridin-1-ium-3-ylmethyl pyridine-3-carboxylate

Systemtic Name: (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; pyridin-1-ium-3-ylmethyl pyridine-3-carboxylate Openeye Name: (E)-4-hydroxy-4-oxo-but-2-enoate; pyridin-1-ium-3-ylmethyl pyridine-3-carboxylate CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; 3-pyridinecarboxylic acid 3-pyridin-1-iumylmethyl ester IUPAC Name: (E)-4-hydroxy-4-oxobut-2-enoate; pyridin-1-ium-3-ylmethyl pyridine-3-carboxylate Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; nicotinic acid pyridin-1-ium-3-ylmethyl ester Formula: C16H14N2O6 MolecularWeight: 330.29216

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[NH+]=C1)COC(=O)C2=CN=CC=C2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=C[NH+]=C1)COC(=O)C2=CN=CC=C2.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C12H10N2O2.C4H4O4/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10;5-3(6)1-2-4(7)8/h1-8H,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+