[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C17H12N4O4 MolecularWeight: 336.30158

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C(=N2)COC(=O)C3=CC=[N+](C=C3)[O-])CC#N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)COC(=O)C3=CC=[N+](C=C3)[O-])CC#N

InChI

InChI=1S/C17H12N4O4/c18-7-10-21-15(19-14-4-2-1-3-13(14)16(21)22)11-25-17(23)12-5-8-20(24)9-6-12/h1-6,8-9H,10-11H2