2-[7-imidazol-1-yl-6-nitro-2,3-bis(oxidanylidene)-4H-quinoxalin-1-yl]ethanoic acid hydrate

Systemtic Name: 2-[7-imidazol-1-yl-6-nitro-2,3-bis(oxidanylidene)-4H-quinoxalin-1-yl]ethanoic acid hydrate Openeye Name: 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid hydrate CAS Name: 2-[7-(1-imidazolyl)-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetic acid hydrate IUPAC Name: 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid hydrate Traditional Name: 2-(7-imidazol-1-yl-2,3-diketo-6-nitro-4H-quinoxalin-1-yl)acetic acid hydrate Formula: C13H11N5O7 MolecularWeight: 349.25574

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-].O

Isomeric SMILES

C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-].O

InChI

InChI=1S/C13H9N5O6.H2O/c19-11(20)5-17-8-4-9(16-2-1-14-6-16)10(18(23)24)3-7(8)15-12(21)13(17)22;/h1-4,6H,5H2,(H,15,21)(H,19,20);1H2