(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyanobenzoate

Systemtic Name: (4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyanobenzoate Openeye Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid (4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C17H12N3O3+ MolecularWeight: 306.29548

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+]2C(=C1)NC(=CC2=O)COC(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

C1=CC=[N+]2C(=C1)NC(=CC2=O)COC(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C17H11N3O3/c18-10-12-4-3-5-13(8-12)17(22)23-11-14-9-16(21)20-7-2-1-6-15(20)19-14/h1-9H,11H2/p+1