5-bromo-2-methoxy-4-methyl-3-nitropyridine

• ChemBase ID: 162941
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: c1nc(c(c(c1Br)C)[N+](=O)[O-])OC
• Canonical SMILES: COc1ncc(c(c1[N+](=O)[O-])C)Br
• InChI: InChI=1S/C7H7BrN2O3/c1-4-5(8)3-9-7(13-2)6(4)10(11)12/h3H,1-2H3
• InChIKey: BGDKJBCVNNWITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-4-methyl-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-methoxy-4-methyl-3-nitropyridine
• Synonyms: 5-Bromo-2-methoxy-4-methyl-3-nitro-pyridine; 5-Bromo-2-methoxy-4-methyl-3-nitropyridine

Database IDs

• CAS Number: 884495-14-1
• PubChem SID: 162257076
• PubChem CID: 40786909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4145179
• LogD (pH = 7.4): 2.4145179
• Log P: 2.4145179
• Molar Refractivity: 50.6665 cm^3
• Polarizability: 18.71178 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Solid