2-[3-(cyanomethyl)-5-methylphenyl]-2-methylpropanenitrile

• ChemBase ID: 179198
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1c(cc(cc1C(C)(C)C#N)CC#N)C
• Canonical SMILES: N#CCc1cc(C)cc(c1)C(C#N)(C)C
• InChI: InChI=1S/C13H14N2/c1-10-6-11(4-5-14)8-12(7-10)13(2,3)9-15/h6-8H,4H2,1-3H3
• InChIKey: ARDBNOAEHWGCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyanomethyl)-5-methylphenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[3-(cyanomethyl)-5-methylphenyl]-2-methylpropanenitrile
• Synonyms: α,α,5-Trimethyl-1,3-benzenediacetonitrile; α1,α1,5-Trimethyl-1,3-benzenediacetonitrile

Database IDs

• CAS Number: 120512-37-0
• PubChem SID: 164235108
• PubChem CID: 17769394

CALCULATED PROPERTIES

• Acid pKa: 14.348262
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.977062
• LogD (pH = 7.4): 2.977062
• Log P: 2.977062
• Molar Refractivity: 60.7485 cm^3
• Polarizability: 22.824413 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate