3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

• ChemBase ID: 120936
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c(C(C1)C#N)cc(c(c2)OC)OC
• Canonical SMILES: N#CC1Cc2c1cc(c(c2)OC)OC
• InChI: InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3
• InChIKey: HJTHVTHXHHFXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile; 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
• IUPAC Traditional name: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile; 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
• Synonyms: 4,5-Dimethoxy-1-cyanobenzocyclobutane; 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

Database IDs

• CAS Number: 35202-54-1
• MDL Number: MFCD01846132
• PubChem SID: 162215289
• PubChem CID: 290544

CALCULATED PROPERTIES

• Molar Refractivity: 52.4838 cm^3
• Polarizability: 19.998367 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.129117
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5017135
• LogD (pH = 7.4): 1.5017135
• Log P: 1.5017135

PROPERTIES

Product Information

• Purity: 95+%