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

• ChemBase ID: 810647
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: n1c(c(c(c(c1)Cl)C)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ncc(c1C)Cl
• InChI: InChI=1S/C7H4Cl2N2/c1-4-5(2-10)7(9)11-3-6(4)8/h3H,1H3
• InChIKey: BCQVIWRFKUYDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloro-4-methylpyridine-3-carbonitrile
• Synonyms: 3-CYANO-2,5-DICHLORO-4-METHYLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5533576
• LogD (pH = 7.4): 2.5533576
• Log P: 2.5533576
• Molar Refractivity: 45.3348 cm^3
• Polarizability: 16.934607 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%