3-(3,5-dimethylphenyl)-3-oxopropanenitrile

• ChemBase ID: 262003
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(C(=O)CC#N)cc(cc(c1)C)C
• Canonical SMILES: N#CCC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H11NO/c1-8-5-9(2)7-10(6-8)11(13)3-4-12/h5-7H,3H2,1-2H3
• InChIKey: CGJSYGBBRTZOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,5-dimethylphenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD00158942
• PubChem SID: 164317913
• PubChem CID: 14221900

CALCULATED PROPERTIES

• Acid pKa: 8.804506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5076983
• LogD (pH = 7.4): 2.4911473
• Log P: 2.5079134
• Molar Refractivity: 51.8666 cm^3
• Polarizability: 19.272676 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%