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

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-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-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-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=CC=[N+]3[O-])CC#N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)COC(=O)C3=CC=CC=[N+]3[O-])CC#N

InChI

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