2-CYANO-N-(2,6-DIMETHYL-PHENYL)-ACETAMIDE

The Acetamide, 2-cyano-N-(2,6-dimethylphenyl)-, with the CAS registry number 53984-98-8, is also known as N-(2,6-dimethylphenyl)-2-cyanoacetamide. This chemical's molecular formula is C₁₁H₁₂N₂O and molecular weight is 188.094963. Its IUPAC name is called 2-cyano-N-(2,6-dimethylphenyl)acetamide.

Physical properties of Acetamide, 2-cyano-N-(2,6-dimethylphenyl)-: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 54.72 cm³; (14)Molar Volume: 164.9 cm³; (15)Surface Tension: 48 dyne/cm; (16)Density: 1.141 g/cm³; (17)Flash Point: 174.7 °C; (18)Enthalpy of Vaporization: 61.15 kJ/mol; (19)Boiling Point: 365.2 °C at 760 mmHg; (20)Vapour Pressure: 1.6E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by cyanoacetic acid ethyl ester and 2,6-dimethyl-aniline. The reaction time is 16 hours with reaction temperature of 20 °C. The yield is about 21%.

Uses of Acetamide, 2-cyano-N-(2,6-dimethylphenyl)-: it can be used to produce 2-amino-4-(2,6-dimethyl-phenyl)-3-oxo-1,4-diaza-spiro[4.5]decane-2-carboxylic acid amide. This reaction will need reagent aq. NaOH and solvent toluene with reaction time of 10 min. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1C)C)CC#N
(2)InChI: InChI=1/C11H12N2O/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6H2,1-2H3,(H,13,14)
(3)InChIKey: VIUNSIQTGADORL-UHFFFAOYAJ