2-(4-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 124765
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CC(c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)C(C#N)C=O
• InChI: InChI=1S/C10H9NO2/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,7,9H,1H3
• InChIKey: OVPJJTPUGRLNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219118
• PubChem CID: 10866844

CALCULATED PROPERTIES

• Acid pKa: 10.395782
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0873288
• LogD (pH = 7.4): 1.0868964
• Log P: 1.0873343
• Molar Refractivity: 48.1744 cm^3
• Polarizability: 18.284449 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9563

Tautomers