3-chloro-6-(propan-2-yloxy)pyridine-2-carbonitrile

• ChemBase ID: 264387
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c(C#N)c(ccc1OC(C)C)Cl
• Canonical SMILES: N#Cc1nc(ccc1Cl)OC(C)C
• InChI: InChI=1S/C9H9ClN2O/c1-6(2)13-9-4-3-7(10)8(5-11)12-9/h3-4,6H,1-2H3
• InChIKey: LYVOEOXDHVQNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(propan-2-yloxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-chloro-6-isopropoxypyridine-2-carbonitrile
• Synonyms: 3-chloro-6-(propan-2-yloxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD13368212
• PubChem SID: 164320297
• PubChem CID: 47002195

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.8117337
• LogD (pH = 7.4): 2.8117337
• Log P: 2.8117337
• Molar Refractivity: 49.9996 cm^3
• Polarizability: 19.396772 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%