3-[[7-nitro-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]benzoic acid bromide

Systemtic Name: 3-[[7-nitro-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]benzoic acid bromide Openeye Name: 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid bromide CAS Name: 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid bromide IUPAC Name: 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid bromide Traditional Name: 3-[(2,3-diketo-7-nitro-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid bromide Formula: C16H12BrN4O6- MolecularWeight: 436.19368

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NCC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])C(=O)O.[Br-]

Isomeric SMILES

C1=CC(=CC(=C1)NCC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])C(=O)O.[Br-]

InChI

InChI=1S/C16H12N4O6.BrH/c21-14-15(22)19-13-9(5-11(20(25)26)6-12(13)18-14)7-17-10-3-1-2-8(4-10)16(23)24;/h1-6,17H,7H2,(H,18,21)(H,19,22)(H,23,24);1H/p-1