1-(3,5-dimethoxyphenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799066
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1(CC1)(C#N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1(CC1)C#N
• InChI: InChI=1S/C12H13NO2/c1-14-10-5-9(6-11(7-10)15-2)12(8-13)3-4-12/h5-7H,3-4H2,1-2H3
• InChIKey: XCYWJDMZLIYLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(3,5-dimethoxyphenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-97-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9888752
• LogD (pH = 7.4): 1.9888752
• Log P: 1.9888752
• Molar Refractivity: 56.5446 cm^3
• Polarizability: 21.838223 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%