3-bromo-2-methyl-5-nitropyridine

• ChemBase ID: 63454
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1([N+](=O)[O-])cnc(C)c(Br)c1
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Br)C
• InChI: InChI=1S/C6H5BrN2O2/c1-4-6(7)2-5(3-8-4)9(10)11/h2-3H,1H3
• InChIKey: QWAOQTGMEGSRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186593-42-0
• MDL Number: MFCD08688606
• PubChem SID: 162029193
• PubChem CID: 18458822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5956801
• LogD (pH = 7.4): 1.5956804
• Log P: 1.5956804
• Molar Refractivity: 42.4359 cm^3
• Polarizability: 16.14206 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%