2-chloro-N-(1-cyano-1,2-dimethylpropyl)acetamide

• ChemBase ID: 232380
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: C(NC(=O)CCl)(C#N)(C(C)C)C
• Canonical SMILES: ClCC(=O)NC(C(C)C)(C#N)C
• InChI: InChI=1S/C8H13ClN2O/c1-6(2)8(3,5-10)11-7(12)4-9/h6H,4H2,1-3H3,(H,11,12)
• InChIKey: VHALIRAGKZTXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyano-1,2-dimethylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyano-1,2-dimethylpropyl)acetamide
• Synonyms: 2-Chloro-N-(1-cyano-1,2-dimethyl-propyl)-acetamide

Database IDs

• MDL Number: MFCD04621514
• PubChem SID: 164288290
• PubChem CID: 3796864

CALCULATED PROPERTIES

• Acid pKa: 5.8737674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0229715
• LogD (pH = 7.4): 0.30073455
• Log P: 1.1556891
• Molar Refractivity: 47.3825 cm^3
• Polarizability: 18.397476 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%