2-(propan-2-yloxy)pyridine-4-carbonitrile

• ChemBase ID: 262839
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N#Cc1cc(ncc1)OC(C)C
• Canonical SMILES: CC(Oc1nccc(c1)C#N)C
• InChI: InChI=1S/C9H10N2O/c1-7(2)12-9-5-8(6-10)3-4-11-9/h3-5,7H,1-2H3
• InChIKey: PBRCXGUPUATFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-isopropoxypyridine-4-carbonitrile
• Synonyms: 2-(propan-2-yloxy)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD09930559
• PubChem SID: 164318749
• PubChem CID: 24692243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8218387
• LogD (pH = 7.4): 1.8218389
• Log P: 1.8218389
• Molar Refractivity: 45.5668 cm^3
• Polarizability: 17.46447 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%