3-(3-hydroxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 91357
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Oc1cccc(c1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H7NO2/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6,11H,4H2
• InChIKey: PFBPPCYZCCXUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07786226
• PubChem SID: 162078056
• PubChem CID: 21557588

CALCULATED PROPERTIES

• Acid pKa: 8.883803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.177327
• LogD (pH = 7.4): 1.1635702
• Log P: 1.1775054
• Molar Refractivity: 43.7651 cm^3
• Polarizability: 16.361769 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true