3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 82883
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: [n+]1(c(c([n+](c2c1cccc2)[O-])C)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3
• InChIKey: CUJMCPPBTUATEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-acetyl-3-methylquinoxalinediium-1,4-diolate; 2-Acetyl-3-Methylquinoxaline 1,4-dioxide

Database IDs

• CAS Number: 13297-17-1
• MDL Number: MFCD00113235
• PubChem SID: 162070002
• PubChem CID: 404291

CALCULATED PROPERTIES

• Acid pKa: 12.29585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7206329
• LogD (pH = 7.4): -0.7206221
• Log P: -0.7206164
• Molar Refractivity: 59.6953 cm^3
• Polarizability: 22.51074 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%