5-methoxy-6-methyl-3-nitropyridin-2-ol

• ChemBase ID: 815630
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1c(c(cc(c1C)OC)[N+](=O)[O-])O
• Canonical SMILES: COc1cc([N+](=O)[O-])c(nc1C)O
• InChI: InChI=1S/C7H8N2O4/c1-4-6(13-2)3-5(9(11)12)7(10)8-4/h3H,1-2H3,(H,8,10)
• InChIKey: CMBGQKOLWVPLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-methyl-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-methoxy-6-methyl-3-nitropyridin-2-ol
• Synonyms: 5-methoxy-6-methyl-3-nitropyridin-2-ol

Database IDs

• CAS Number: 52334-84-6

CALCULATED PROPERTIES

• Acid pKa: 9.281685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.960078
• LogD (pH = 7.4): 0.9545702
• Log P: 0.9601487
• Molar Refractivity: 43.5707 cm^3
• Polarizability: 16.350811 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%