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

• ChemBase ID: 82885
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C11H10N2O4/c1-7-10(11(14)17-2)13(16)9-6-4-3-5-8(9)12(7)15/h3-6H,1-2H3
• InChIKey: SSXXUNNLZOOPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 3-(methoxycarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-(methoxycarbonyl)-3-methylquinoxalinediium-1,4-diolate

Database IDs

• CAS Number: 40016-70-4
• MDL Number: MFCD00174250
• PubChem SID: 162070004
• PubChem CID: 332586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25925338
• LogD (pH = 7.4): 0.25925338
• Log P: 0.25925338
• Molar Refractivity: 62.2549 cm^3
• Polarizability: 23.227974 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true