2-bromo-6-methyl-3-nitropyridine

• ChemBase ID: 52708
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1c(nc(c(c1)[N+](=O)[O-])Br)C
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Br)C
• InChI: InChI=1S/C6H5BrN2O2/c1-4-2-3-5(9(10)11)6(7)8-4/h2-3H,1H3
• InChIKey: IHHLJCDGOSZFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methyl-3-nitropyridine
• IUPAC Traditional name: 2-bromo-6-methyl-3-nitropyridine
• Synonyms: 2-bromo-6-methyl-3-nitropyridine; 2-Bromo-6-methyl-3-nitropyridinemethyl 6-(bromomethyl)nicotinate

Database IDs

• CAS Number: 374633-31-5
• MDL Number: MFCD03095212
• PubChem SID: 162057471
• PubChem CID: 24728013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8012024
• LogD (pH = 7.4): 1.8012024
• Log P: 1.8012024
• Molar Refractivity: 43.2781 cm^3
• Polarizability: 16.193565 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%