[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C20H17N5O5 MolecularWeight: 407.37948

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC2=NC3=CC=CC=C3C(=O)N2CC#N)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC2=NC3=CC=CC=C3C(=O)N2CC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O5/c1-23(2)16-8-7-13(11-17(16)25(28)29)20(27)30-12-18-22-15-6-4-3-5-14(15)19(26)24(18)10-9-21/h3-8,11H,10,12H2,1-2H3