2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-indene-2-carbonitrile

• ChemBase ID: 56235
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(ccc(c1)C1(Cc2c(C1)cccc2)C#N)OC)OC
• Canonical SMILES: N#CC1(Cc2c(C1)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H17NO2/c1-20-16-8-7-15(9-17(16)21-2)18(12-19)10-13-5-3-4-6-14(13)11-18/h3-9H,10-11H2,1-2H3
• InChIKey: TUZHTKVMYLDQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-indene-2-carbonitrile
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1,3-dihydroindene-2-carbonitrile
• Synonyms: 2-(3,4-Dimethoxyphenyl)indane-2-carbonitrile

Database IDs

• MDL Number: MFCD00565264
• PubChem SID: 162060998
• PubChem CID: 46779188

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6361005
• Log P: 3.6361005
• Molar Refractivity: 81.6808 cm^3
• Polarizability: 31.434265 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6361005

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false