2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide

• ChemBase ID: 247343
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: N(C(=O)CCl)(C1=CCCCC1)CC
• Canonical SMILES: CCN(C1=CCCCC1)C(=O)CCl
• InChI: InChI=1S/C10H16ClNO/c1-2-12(10(13)8-11)9-6-4-3-5-7-9/h6H,2-5,7-8H2,1H3
• InChIKey: QOLDHFIDPLVGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide
• Synonyms: 2-chloro-N-cyclohex-1-en-1-yl-N-ethylacetamide

Database IDs

• CAS Number: 21417-18-5
• MDL Number: MFCD06655415
• PubChem SID: 164303253
• PubChem CID: 4962031

CALCULATED PROPERTIES

• Acid pKa: 19.069979
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7782295
• LogD (pH = 7.4): 1.7782295
• Log P: 1.7782295
• Molar Refractivity: 56.2687 cm^3
• Polarizability: 21.216413 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%