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

Systemtic Name: 4-[[[7-nitro-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]-phosphono-methyl]benzoic acid Openeye Name: 4-[[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-phosphono-methyl]benzoic acid CAS Name: 4-[[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-phosphonomethyl]benzoic acid IUPAC Name: 4-[[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-phosphonomethyl]benzoic acid Traditional Name: 4-[[(2,3-diketo-7-nitro-1,4-dihydroquinoxalin-5-yl)methylamino]-phosphono-methyl]benzoic acid Formula: C17H15N4O9P MolecularWeight: 450.296161

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(NCC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])P(=O)(O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C(NCC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])P(=O)(O)O)C(=O)O

InChI

InChI=1S/C17H15N4O9P/c22-14-15(23)20-13-10(5-11(21(26)27)6-12(13)19-14)7-18-16(31(28,29)30)8-1-3-9(4-2-8)17(24)25/h1-6,16,18H,7H2,(H,19,22)(H,20,23)(H,24,25)(H2,28,29,30)