3-(2,3-dimethylphenyl)-3-oxopropanenitrile

• ChemBase ID: 269402
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(c(c(ccc1)C)C)C(=O)CC#N
• Canonical SMILES: Cc1c(cccc1C)C(=O)CC#N
• InChI: InChI=1S/C11H11NO/c1-8-4-3-5-10(9(8)2)11(13)6-7-12/h3-5H,6H2,1-2H3
• InChIKey: AQALXBVPNRKQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02260822
• PubChem SID: 164325312
• PubChem CID: 24698784

CALCULATED PROPERTIES

• Acid pKa: 8.88177
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5077333
• LogD (pH = 7.4): 2.493836
• Log P: 2.5079134
• Molar Refractivity: 51.8666 cm^3
• Polarizability: 19.27335 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%