3-(ethoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate

• ChemBase ID: 82891
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: [n+]1(c(c(nc2ccccc12)C(=O)OCC)C)[O-]
• Canonical SMILES: CCOC(=O)c1nc2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C12H12N2O3/c1-3-17-12(15)11-8(2)14(16)10-7-5-4-6-9(10)13-11/h4-7H,3H2,1-2H3
• InChIKey: VNYXIHXFWAWXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate
• IUPAC Traditional name: 3-(ethoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate
• Synonyms: 3-(ethoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate

Database IDs

• CAS Number: 94098-94-9
• MDL Number: MFCD00203988
• PubChem SID: 162070010
• PubChem CID: 616024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4633427
• LogD (pH = 7.4): 1.4633428
• Log P: 1.4633428
• Molar Refractivity: 62.878 cm^3
• Polarizability: 24.563206 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true