3-(2-hydroxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 91356
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Oc1c(cccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccccc1O
• InChI: InChI=1S/C9H7NO2/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4,11H,5H2
• InChIKey: DOBMOJUDUIGABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07786225
• PubChem SID: 162078055
• PubChem CID: 12272677

CALCULATED PROPERTIES

• Acid pKa: 10.0784645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8274939
• LogD (pH = 7.4): 1.8266023
• Log P: 1.8275054
• Molar Refractivity: 43.7651 cm^3
• Polarizability: 16.363628 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true