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

• ChemBase ID: 82890
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C12H12N2O4/c1-3-18-12(15)11-8(2)13(16)9-6-4-5-7-10(9)14(11)17/h4-7H,3H2,1-2H3
• InChIKey: GMGXWZSYCXQDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13297-18-2
• MDL Number: MFCD00203981
• PubChem SID: 162070009
• PubChem CID: 404277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61606133
• LogD (pH = 7.4): 0.61606133
• Log P: 0.61606133
• Molar Refractivity: 67.0035 cm^3
• Polarizability: 25.060364 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true