2,5-dichloro-6-methoxy-4-methylpyridine-3-carbonitrile

• ChemBase ID: 287934
• Molecular Formular: C8H6Cl2N2O
• Molecular Mass: 217.05204
• Monoisotopic Mass: 215.98571818
• SMILES: N#Cc1c(Cl)nc(OC)c(Cl)c1C
• Canonical SMILES: COc1nc(Cl)c(c(c1Cl)C)C#N
• InChI: InChI=1S/C8H6Cl2N2O/c1-4-5(3-11)7(10)12-8(13-2)6(4)9/h1-2H3
• InChIKey: FAJSGZKKDBVZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-6-methoxy-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloro-6-methoxy-4-methylpyridine-3-carbonitrile
• Synonyms: 2,5-Dichloro-6-methoxy-4-methylnicotinonitrile

Database IDs

• CAS Number: 886047-45-6
• PubChem SID: 180673465
• PubChem CID: 53415892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9901438
• LogD (pH = 7.4): 2.9901438
• Log P: 2.9901438
• Molar Refractivity: 52.1115 cm^3
• Polarizability: 19.517271 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%