1-(3-methoxyphenyl)cyclobutane-1-carbonitrile

• ChemBase ID: 237280
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: N#CC1(c2cc(OC)ccc2)CCC1
• Canonical SMILES: N#CC1(CCC1)c1cccc(c1)OC
• InChI: InChI=1S/C12H13NO/c1-14-11-5-2-4-10(8-11)12(9-13)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: MFGRIOOSDBSHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(3-methoxyphenyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(3-methoxyphenyl)cyclobutane-1-carbonitrile

Database IDs

• MDL Number: MFCD09414740
• PubChem SID: 164293190
• PubChem CID: 18786324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.591115
• LogD (pH = 7.4): 2.591115
• Log P: 2.591115
• Molar Refractivity: 54.6824 cm^3
• Polarizability: 21.16268 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%