4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-nitro-benzoic acid

Systemtic Name: 4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-nitro-benzoic acid Openeye Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-nitro-benzoic acid CAS Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-nitrobenzoic acid IUPAC Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-nitrobenzoic acid Traditional Name: 4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]-2-nitro-benzoic acid Formula: C20H16N4O5 MolecularWeight: 392.36484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC(=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H16N4O5/c1-3-8-23(14-5-6-15(20(26)27)18(10-14)24(28)29)11-13-4-7-17-16(9-13)19(25)22-12(2)21-17/h1,4-7,9-10H,8,11H2,2H3,(H,26,27)(H,21,22,25)