2-methoxy-4-methyl-3-nitropyridine

• ChemBase ID: 86050
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(c(c(cc1)C)[N+](=O)[O-])OC
• Canonical SMILES: COc1nccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C7H8N2O3/c1-5-3-4-8-7(12-2)6(5)9(10)11/h3-4H,1-2H3
• InChIKey: BGHDKUHZYJCOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-3-nitropyridine
• IUPAC Traditional name: 2-methoxy-4-methyl-3-nitropyridine
• Synonyms: 2-Methoxy-4-methyl-3-nitropyridine; 2-Methoxy-3-nitro-4-methylpyridine

Database IDs

• CAS Number: 160590-36-3
• MDL Number: MFCD08277286
• PubChem SID: 162073166
• PubChem CID: 10986645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6457646
• LogD (pH = 7.4): 1.6457652
• Log P: 1.6457652
• Molar Refractivity: 42.0395 cm^3
• Polarizability: 15.669377 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%