1-(4-methoxyphenyl)cyclopentane-1-carbonitrile

• ChemBase ID: 34666
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N#CC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C#N
• InChI: InChI=1S/C13H15NO/c1-15-12-6-4-11(5-7-12)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: DOZAMVFROCVJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(4-Methoxyphenyl)cyclopentanecarbonitrile

Database IDs

• CAS Number: 1206-15-1
• MDL Number: MFCD00065276
• PubChem SID: 160997973
• PubChem CID: 71008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0356836
• LogD (pH = 7.4): 3.0356836
• Log P: 3.0356836
• Molar Refractivity: 59.2834 cm^3
• Polarizability: 23.006582 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false