3-bromo-6-methoxypyridine-2-carbonitrile

• ChemBase ID: 291929
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: N#Cc1nc(OC)ccc1Br
• Canonical SMILES: COc1ccc(c(n1)C#N)Br
• InChI: InChI=1S/C7H5BrN2O/c1-11-7-3-2-5(8)6(4-9)10-7/h2-3H,1H3
• InChIKey: QDGRHOJWSDHVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methoxypyridine-2-carbonitrile
• IUPAC Traditional name: 3-bromo-6-methoxypyridine-2-carbonitrile
• Synonyms: 3-Bromo-6-methoxypicolinonitrile; 3-BROMO-2-CYANO-6-METHOXYPYRIDINE

Database IDs

• CAS Number: 1186637-43-3
• MDL Number: MFCD08062835
• PubChem SID: 180677460
• PubChem CID: 53485627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2030587
• LogD (pH = 7.4): 2.2030587
• Log P: 2.2030587
• Molar Refractivity: 43.6502 cm^3
• Polarizability: 16.73819 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%