1-(2-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 797417
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C1(CCC(=O)CC1)(C#N)c1c(cccc1)OC
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1ccccc1OC
• InChI: InChI=1S/C14H15NO2/c1-17-13-5-3-2-4-12(13)14(10-15)8-6-11(16)7-9-14/h2-5H,6-9H2,1H3
• InChIKey: OJEYROFCWOJHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-(2-Methoxyphenyl)-4-oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 58379-06-9

CALCULATED PROPERTIES

• Acid pKa: 18.461153
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3010347
• LogD (pH = 7.4): 2.3010347
• Log P: 2.3010347
• Molar Refractivity: 64.5258 cm^3
• Polarizability: 24.917105 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%