2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 124766
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N#CC(c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=CC(c1ccc(c(c1)OC)OC)C#N
• InChI: InChI=1S/C11H11NO3/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-5,7,9H,1-2H3
• InChIKey: FNPUMVINNQFVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
• Synonyms: 2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

Database IDs

• PubChem SID: 162219119
• PubChem CID: 16477312

CALCULATED PROPERTIES

• Acid pKa: 10.071578
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92965144
• LogD (pH = 7.4): 0.9287398
• Log P: 0.92966306
• Molar Refractivity: 54.6376 cm^3
• Polarizability: 20.822384 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9564

Tautomers