2-(4-methoxyphenyl)pentanenitrile

• ChemBase ID: 81402
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N#CC(c1ccc(cc1)OC)CCC
• Canonical SMILES: CCCC(c1ccc(cc1)OC)C#N
• InChI: InChI=1S/C12H15NO/c1-3-4-11(9-13)10-5-7-12(14-2)8-6-10/h5-8,11H,3-4H2,1-2H3
• InChIKey: QYEXJHNAPHRQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pentanenitrile
• IUPAC Traditional name: 2-(4-methoxyphenyl)pentanenitrile
• Synonyms: 2-(4-methoxyphenyl)pentanenitrile

Database IDs

• MDL Number: MFCD00816892
• PubChem SID: 162068521
• PubChem CID: 2777282

CALCULATED PROPERTIES

• Acid pKa: 15.111411
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9433954
• LogD (pH = 7.4): 2.9433954
• Log P: 2.9433954
• Molar Refractivity: 56.5846 cm^3
• Polarizability: 21.896568 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true