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

• ChemBase ID: 248871
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: N(C(=O)CCl)(C1=CCCC1)CCC
• Canonical SMILES: CCCN(C1=CCCC1)C(=O)CCl
• InChI: InChI=1S/C10H16ClNO/c1-2-7-12(10(13)8-11)9-5-3-4-6-9/h5H,2-4,6-8H2,1H3
• InChIKey: MVHSHVMZLIJLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655587
• PubChem SID: 164304781
• PubChem CID: 4962153

CALCULATED PROPERTIES

• Acid pKa: 19.06766
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8561832
• LogD (pH = 7.4): 1.8561832
• Log P: 1.8561832
• Molar Refractivity: 56.1917 cm^3
• Polarizability: 21.216413 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%