2-chloro-N-(cyclopent-1-en-1-yl)-N-methylacetamide

• ChemBase ID: 254006
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: N(C(=O)CCl)(C1=CCCC1)C
• Canonical SMILES: ClCC(=O)N(C1=CCCC1)C
• InChI: InChI=1S/C8H12ClNO/c1-10(8(11)6-9)7-4-2-3-5-7/h4H,2-3,5-6H2,1H3
• InChIKey: ORNNRDHDGRHPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclopent-1-en-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-(cyclopent-1-en-1-yl)-N-methylacetamide
• Synonyms: 2-chloro-N-cyclopent-1-en-1-yl-N-methylacetamide

Database IDs

• MDL Number: MFCD09403624
• PubChem SID: 164309916
• PubChem CID: 25323837

CALCULATED PROPERTIES

• Acid pKa: 19.097345
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9768529
• LogD (pH = 7.4): 0.9768529
• Log P: 0.9768529
• Molar Refractivity: 46.9191 cm^3
• Polarizability: 17.548428 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%