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

Systemtic Name: 3-[6-cyano-7-imidazol-1-yl-2,3-bis(oxidanylidene)-4H-quinoxalin-1-yl]propanoic acid hydrate Openeye Name: 3-(6-cyano-7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)propanoic acid hydrate CAS Name: 3-[6-cyano-7-(1-imidazolyl)-2,3-dioxo-4H-quinoxalin-1-yl]propanoic acid hydrate IUPAC Name: 3-(6-cyano-7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)propanoic acid hydrate Traditional Name: 3-(6-cyano-7-imidazol-1-yl-2,3-diketo-4H-quinoxalin-1-yl)propionic acid hydrate Formula: C15H13N5O5 MolecularWeight: 343.29422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C=N1)C2=CC3=C(C=C2C#N)NC(=O)C(=O)N3CCC(=O)O.O

Isomeric SMILES

C1=CN(C=N1)C2=CC3=C(C=C2C#N)NC(=O)C(=O)N3CCC(=O)O.O

InChI

InChI=1S/C15H11N5O4.H2O/c16-7-9-5-10-12(6-11(9)19-4-2-17-8-19)20(3-1-13(21)22)15(24)14(23)18-10;/h2,4-6,8H,1,3H2,(H,18,23)(H,21,22);1H2