2-chloro-4,5,6-trimethylpyridine-3-carbonitrile

• ChemBase ID: 309792
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: c1(c(nc(c(c1C)C)C)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C)C)C
• InChI: InChI=1S/C9H9ClN2/c1-5-6(2)8(4-11)9(10)12-7(5)3/h1-3H3
• InChIKey: OPJDHHFDFUSYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5,6-trimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4,5,6-trimethylpyridine-3-carbonitrile
• Synonyms: 2-chloro-4,5,6-trimethylnicotinonitrile

Database IDs

• MDL Number: MFCD18917078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5941036
• LogD (pH = 7.4): 2.5941043
• Log P: 2.5941043
• Molar Refractivity: 50.1627 cm^3
• Polarizability: 18.506987 Å^3
• Polar Surface Area: 36.68 Å^2