2-bromo-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 812454
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1(c(c(ncc1)Br)C#N)OC
• Canonical SMILES: COc1ccnc(c1C#N)Br
• InChI: InChI=1S/C7H5BrN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
• InChIKey: HQAHXRSUIVBUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-bromo-4-methoxypyridine-3-carbonitrile
• Synonyms: 2-BROMO-4-METHOXY-NICOTINONITRILE

Database IDs

• CAS Number: 98645-42-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4282726
• LogD (pH = 7.4): 1.428273
• Log P: 1.428273
• Molar Refractivity: 44.5509 cm^3
• Polarizability: 16.7778 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%