3-cyano-2-[3-methyl-1,4-bis(oxidanidyl)-4H-quinoxaline-1,4-diium-1-yl]propanoic acid

Systemtic Name: 3-cyano-2-[3-methyl-1,4-bis(oxidanidyl)-4H-quinoxaline-1,4-diium-1-yl]propanoic acid Openeye Name: 3-cyano-2-(3-methyl-1,4-dioxido-4H-quinoxaline-1,4-diium-1-yl)propanoic acid CAS Name: 3-cyano-2-(3-methyl-1,4-dioxido-4H-quinoxaline-1,4-diium-1-yl)propanoic acid IUPAC Name: 3-cyano-2-(3-methyl-1,4-dioxido-4H-quinoxaline-1,4-diium-1-yl)propanoic acid Traditional Name: 3-cyano-2-(3-methyl-1,4-dioxido-4H-quinoxaline-1,4-diium-1-yl)propionic acid Formula: C13H13N3O4 MolecularWeight: 275.26002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](C2=CC=CC=C2[NH+]1[O-])(C(CC#N)C(=O)O)[O-]

Isomeric SMILES

CC1=C[N+](C2=CC=CC=C2[NH+]1[O-])(C(CC#N)C(=O)O)[O-]

InChI

InChI=1S/C13H13N3O4/c1-9-8-16(20,12(6-7-14)13(17)18)11-5-3-2-4-10(11)15(9)19/h2-5,8,12,15H,6H2,1H3,(H,17,18)