2-bromo-3-methoxy-6-nitropyridine

• ChemBase ID: 162939
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: c1c(nc(c(c1)OC)Br)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(nc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O3/c1-12-4-2-3-5(9(10)11)8-6(4)7/h2-3H,1H3
• InChIKey: ZKEAOLVGPKCNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methoxy-6-nitropyridine
• IUPAC Traditional name: 2-bromo-3-methoxy-6-nitropyridine
• Synonyms: 2-Bromo-3-methoxy-6-nitropyridine

Database IDs

• CAS Number: 76066-07-4
• PubChem SID: 162257074
• PubChem CID: 12692873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1066184
• LogD (pH = 7.4): 2.1066184
• Log P: 2.1066184
• Molar Refractivity: 45.4633 cm^3
• Polarizability: 17.051321 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 140-142°C

Product Information

• Purity: 98%