4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxidanylidene-1,2-dihydroquinazolin-2-yl]-2-nitro-phenolate

Systemtic Name: 4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxidanylidene-1,2-dihydroquinazolin-2-yl]-2-nitro-phenolate Openeye Name: 4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitro-phenolate CAS Name: 4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate IUPAC Name: 4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate Traditional Name: 4-[(2S)-3-(1,3-benzodioxol-5-yl)-4-keto-1,2-dihydroquinazolin-2-yl]-2-nitro-phenolate Formula: C21H14N3O6- MolecularWeight: 404.35236

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)N3C(NC4=CC=CC=C4C3=O)C5=CC(=C(C=C5)[O-])[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)N3[C@H](NC4=CC=CC=C4C3=O)C5=CC(=C(C=C5)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O6/c25-17-7-5-12(9-16(17)24(27)28)20-22-15-4-2-1-3-14(15)21(26)23(20)13-6-8-18-19(10-13)30-11-29-18/h1-10,20,22,25H,11H2/p-1/t20-/m0/s1