[1-(3,5-dinitrophenyl)carbonyl-2-(4-oxidanylidene-3,1-benzoxazin-2-yl)indol-3-yl] 3,5-dinitrobenzoate

Systemtic Name: [1-(3,5-dinitrophenyl)carbonyl-2-(4-oxidanylidene-3,1-benzoxazin-2-yl)indol-3-yl] 3,5-dinitrobenzoate Openeye Name: [1-(3,5-dinitrobenzoyl)-2-(4-oxo-3,1-benzoxazin-2-yl)indol-3-yl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [1-[(3,5-dinitrophenyl)-oxomethyl]-2-(4-oxo-3,1-benzoxazin-2-yl)-3-indolyl] ester IUPAC Name: [1-(3,5-dinitrobenzoyl)-2-(4-oxo-3,1-benzoxazin-2-yl)indol-3-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [1-(3,5-dinitrobenzoyl)-2-(4-keto-3,1-benzoxazin-2-yl)indol-3-yl] ester Formula: C30H14N6O13 MolecularWeight: 666.46456

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)OC(=N2)C3=C(C4=CC=CC=C4N3C(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)OC(=N2)C3=C(C4=CC=CC=C4N3C(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C30H14N6O13/c37-28(15-9-17(33(40)41)13-18(10-15)34(42)43)32-24-8-4-2-6-22(24)26(25(32)27-31-23-7-3-1-5-21(23)30(39)49-27)48-29(38)16-11-19(35(44)45)14-20(12-16)36(46)47/h1-14H