5-bromo-3-methoxypyridine-2-carbonitrile

• ChemBase ID: 32490
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1(cnc(c(c1)OC)C#N)Br
• Canonical SMILES: COc1cc(Br)cnc1C#N
• InChI: InChI=1S/C7H5BrN2O/c1-11-7-2-5(8)4-10-6(7)3-9/h2,4H,1H3
• InChIKey: WIRVBLLSXJUOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-methoxypyridine-2-carbonitrile
• Synonyms: 5-Bromo-3-methoxypicolinonitrile; 5-Bromo-3-methoxypicolinonitrile

Database IDs

• CAS Number: 36057-46-2
• MDL Number: MFCD11857636
• PubChem SID: 160995797
• PubChem CID: 44558090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.608601
• LogD (pH = 7.4): 1.6086012
• Log P: 1.6086012
• Molar Refractivity: 43.3367 cm^3
• Polarizability: 16.733335 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H5BrN2O

DETAILS

Sigma Aldrich - ADE000496

Other Notes
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