2-(3-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 124767
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CC(c1cc(OC)ccc1)C=O
• Canonical SMILES: O=CC(c1cccc(c1)OC)C#N
• InChI: InChI=1S/C10H9NO2/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,7,9H,1H3
• InChIKey: AITHGEJVZFFXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219120
• PubChem CID: 10352196

CALCULATED PROPERTIES

• Acid pKa: 10.133033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0873243
• LogD (pH = 7.4): 1.0865327
• Log P: 1.0873343
• Molar Refractivity: 48.1744 cm^3
• Polarizability: 18.284485 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9565

Tautomers