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

• ChemBase ID: 234851
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: N(C1(C#N)CCCCC1)(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(C1(CCCCC1)C#N)C
• InChI: InChI=1S/C10H15ClN2O/c1-13(9(14)7-11)10(8-12)5-3-2-4-6-10/h2-7H2,1H3
• InChIKey: YPOMFQWTQAGNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273565
• PubChem SID: 164290761
• PubChem CID: 2110811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5177574
• LogD (pH = 7.4): 1.5177574
• Log P: 1.5177574
• Molar Refractivity: 55.1304 cm^3
• Polarizability: 21.341095 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%