6-chloro-5-methylpyridine-2-carbonitrile

• ChemBase ID: 798902
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(ccc(c1Cl)C)C#N
• Canonical SMILES: N#Cc1ccc(c(n1)Cl)C
• InChI: InChI=1S/C7H5ClN2/c1-5-2-3-6(4-9)10-7(5)8/h2-3H,1H3
• InChIKey: XUAHTIHTHZLYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 6-chloro-5-methylpyridine-2-carbonitrile
• Synonyms: 6-chloro-5-methyl-pyridine-2-carbonitrile

Database IDs

• CAS Number: 875293-89-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.335163
• LogD (pH = 7.4): 2.335163
• Log P: 2.335163
• Molar Refractivity: 40.158 cm^3
• Polarizability: 14.978761 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%