3-bromo-2-chloro-6-methyl-5-nitropyridine

• ChemBase ID: 288808
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: O=[N+](c1c(C)nc(Cl)c(Br)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(nc1C)Cl
• InChI: InChI=1S/C6H4BrClN2O2/c1-3-5(10(11)12)2-4(7)6(8)9-3/h2H,1H3
• InChIKey: WKGHUAZJNBXABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-6-methyl-5-nitropyridine
• IUPAC Traditional name: 3-bromo-2-chloro-6-methyl-5-nitropyridine
• Synonyms: 3-Bromo-2-chloro-6-methyl-5-nitropyridine

Database IDs

• CAS Number: 856834-95-2
• MDL Number: MFCD09839270
• PubChem SID: 180674339
• PubChem CID: 29919369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4199023
• LogD (pH = 7.4): 2.4199023
• Log P: 2.4199023
• Molar Refractivity: 48.302 cm^3
• Polarizability: 18.220203 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%