2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylacetamide

• ChemBase ID: 236137
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C1(N(C(=O)CCl)C)(C#N)CCC(CC1)C
• Canonical SMILES: ClCC(=O)N(C1(CCC(CC1)C)C#N)C
• InChI: InChI=1S/C11H17ClN2O/c1-9-3-5-11(8-13,6-4-9)14(2)10(15)7-12/h9H,3-7H2,1-2H3
• InChIKey: GBUSHWBESOLAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylacetamide
• Synonyms: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD06342787
• PubChem SID: 164292047
• PubChem CID: 2081028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8047765
• LogD (pH = 7.4): 1.8047765
• Log P: 1.8047765
• Molar Refractivity: 59.679 cm^3
• Polarizability: 23.171034 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%