2-cyano-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 36880
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(C)cccc1C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C11H12N2O/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: VIUNSIQTGADORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,6-dimethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2,6-dimethylphenyl)acetamide; 2-Cyano-N-(2,6-dimethyl-phenyl)-acetamide

Database IDs

• CAS Number: 53984-98-8
• MDL Number: MFCD02720711
• PubChem SID: 161000187
• PubChem CID: 2380464

CALCULATED PROPERTIES

• Acid pKa: 9.051318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1878543
• LogD (pH = 7.4): 2.178399
• Log P: 2.1879764
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 20.419518 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.132

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%