N-(3-chloropropyl)cyclopentanecarboxamide

• ChemBase ID: 234820
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C(=O)(C1CCCC1)NCCCCl
• Canonical SMILES: ClCCCNC(=O)C1CCCC1
• InChI: InChI=1S/C9H16ClNO/c10-6-3-7-11-9(12)8-4-1-2-5-8/h8H,1-7H2,(H,11,12)
• InChIKey: IOMKVYIOXBVQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloropropyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-chloropropyl)cyclopentanecarboxamide
• Synonyms: N-(3-chloropropyl)cyclopentanecarboxamide

Database IDs

• MDL Number: MFCD08715097
• PubChem SID: 164290730
• PubChem CID: 17164604

CALCULATED PROPERTIES

• Acid pKa: 15.282073
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5867689
• LogD (pH = 7.4): 1.5867709
• Log P: 1.5867709
• Molar Refractivity: 50.1725 cm^3
• Polarizability: 19.625229 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%