(E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide

• ChemBase ID: 175134
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(cncc(c1)/C=[N+](/[O-])\C)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)/C=[N+](\C)/[O-]
• InChI: InChI=1S/C9H10N2O3/c1-11(13)6-7-3-8(5-10-4-7)9(12)14-2/h3-6H,1-2H3/b11-6+
• InChIKey: WNUAISHOPGNAAY-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide
• IUPAC Traditional name: (E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide
• Synonyms: 5-Methoxycarbonyl-α-3-pyridyl-N-methylnitrone; Nicotinic Acid Methyl Ester 5-N-Methylnitrone

Database IDs

• PubChem SID: 164231044
• PubChem CID: 46782478

CALCULATED PROPERTIES

• Acid pKa: 18.99924
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39072603
• LogD (pH = 7.4): 0.39112556
• Log P: 0.39113066
• Molar Refractivity: 52.9213 cm^3
• Polarizability: 18.866789 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Methanol
• Apperance: White Solid