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

• ChemBase ID: 247511
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: N(C(=O)CCl)(C1=CCCC1)CC
• Canonical SMILES: CCN(C1=CCCC1)C(=O)CCl
• InChI: InChI=1S/C9H14ClNO/c1-2-11(9(12)7-10)8-5-3-4-6-8/h5H,2-4,6-7H2,1H3
• InChIKey: UQSJSTMOSHKSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655436
• PubChem SID: 164303421
• PubChem CID: 2560574

CALCULATED PROPERTIES

• Acid pKa: 19.06996
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3336608
• LogD (pH = 7.4): 1.3336608
• Log P: 1.3336608
• Molar Refractivity: 51.6677 cm^3
• Polarizability: 19.381376 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%