2-chloro-N-(1-cyanocyclohexyl)acetamide

• ChemBase ID: 233782
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: N#CC1(NC(=O)CCl)CCCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCCC1)C#N
• InChI: InChI=1S/C9H13ClN2O/c10-6-8(13)12-9(7-11)4-2-1-3-5-9/h1-6H2,(H,12,13)
• InChIKey: INVCOUXWXSTWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyanocyclohexyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyanocyclohexyl)acetamide
• Synonyms: 2-chloro-N-(1-cyanocyclohexyl)acetamide

Database IDs

• CAS Number: 78734-78-8
• MDL Number: MFCD05263139
• PubChem SID: 164289692
• PubChem CID: 268413

CALCULATED PROPERTIES

• Acid pKa: 5.8366914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1517873
• LogD (pH = 7.4): 0.43273595
• Log P: 1.2940814
• Molar Refractivity: 50.2337 cm^3
• Polarizability: 19.513733 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%