2-chloro-3-methoxy-6-nitropyridine

• ChemBase ID: 807159
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: n1c(c(ccc1[N+](=O)[O-])OC)Cl
• Canonical SMILES: COc1ccc(nc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O3/c1-12-4-2-3-5(9(10)11)8-6(4)7/h2-3H,1H3
• InChIKey: XJSAWHJQCHAIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxy-6-nitropyridine
• IUPAC Traditional name: 2-chloro-3-methoxy-6-nitropyridine
• Synonyms: 2-CHLORO-3-METHOXY-6-NITROPYRIDINE

Database IDs

• CAS Number: 886371-75-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9565657
• LogD (pH = 7.4): 1.9565657
• Log P: 1.9565657
• Molar Refractivity: 42.8644 cm^3
• Polarizability: 15.975826 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%