3-bromo-2-methoxy-5-nitropyridine

• ChemBase ID: 24235
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: c1(cnc(c(c1)Br)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ncc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O3/c1-12-6-5(7)2-4(3-8-6)9(10)11/h2-3H,1H3
• InChIKey: VRCSBPXFYAADHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15862-50-7
• MDL Number: MFCD06659517
• PubChem SID: 160987542
• PubChem CID: 21584451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9010965
• LogD (pH = 7.4): 1.9010965
• Log P: 1.9010965
• Molar Refractivity: 44.6211 cm^3
• Polarizability: 17.000277 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%