2-bromo-4-methyl-3-nitropyridine

• ChemBase ID: 22325
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1cnc(c(c1C)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(C)ccnc1Br
• InChI: InChI=1S/C6H5BrN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
• InChIKey: LRYKMSPHPLXBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-3-nitropyridine
• IUPAC Traditional name: 2-bromo-4-methyl-3-nitropyridine
• Synonyms: 2-Bromo-4-methyl-3-nitropyridine

Database IDs

• CAS Number: 23056-45-3
• MDL Number: MFCD04112527
• PubChem SID: 160985632
• PubChem CID: 19926089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1832535
• LogD (pH = 7.4): 2.1832535
• Log P: 2.1832535
• Molar Refractivity: 44.732 cm^3
• Polarizability: 16.193352 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.679

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%