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

• ChemBase ID: 250533
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(N(C1(C#N)CCCCC1)C)C(Cl)C
• Canonical SMILES: CC(C(=O)N(C1(CCCCC1)C#N)C)Cl
• InChI: InChI=1S/C11H17ClN2O/c1-9(12)10(15)14(2)11(8-13)6-4-3-5-7-11/h9H,3-7H2,1-2H3
• InChIKey: FYJXCYSNCDIYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352294
• PubChem SID: 164306443
• PubChem CID: 16226778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0865216
• LogD (pH = 7.4): 2.0865216
• Log P: 2.0865216
• Molar Refractivity: 59.6243 cm^3
• Polarizability: 23.171967 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%