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

• ChemBase ID: 82889
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: [n+]1(c(c(nc2ccccc12)C(=O)OC)C)[O-]
• Canonical SMILES: COC(=O)c1nc2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C11H10N2O3/c1-7-10(11(14)16-2)12-8-5-3-4-6-9(8)13(7)15/h3-6H,1-2H3
• InChIKey: PMOVVYDWLXSPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate
• IUPAC Traditional name: 3-(methoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate
• Synonyms: 3-(methoxycarbonyl)-2-methylquinoxaline 1-oxide; 3-(methoxycarbonyl)-2-methylquinoxalin-1-ium-1-olate

Database IDs

• CAS Number: 61522-53-0
• MDL Number: MFCD00179476
• PubChem SID: 162070008
• PubChem CID: 736794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1065347
• LogD (pH = 7.4): 1.1065348
• Log P: 1.1065348
• Molar Refractivity: 58.1294 cm^3
• Polarizability: 22.724829 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true