2-chloro-N-(1-cyanocyclopentyl)acetamide

• ChemBase ID: 234431
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: N#CC1(NC(=O)CCl)CCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCC1)C#N
• InChI: InChI=1S/C8H11ClN2O/c9-5-7(12)11-8(6-10)3-1-2-4-8/h1-5H2,(H,11,12)
• InChIKey: UVKBLHXZVPGUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyanocyclopentyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyanocyclopentyl)acetamide
• Synonyms: 2-chloro-N-(1-cyanocyclopentyl)acetamide

Database IDs

• CAS Number: 78734-65-3
• MDL Number: MFCD06357846
• PubChem SID: 164290341
• PubChem CID: 2512520

CALCULATED PROPERTIES

• Acid pKa: 5.6838226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66202116
• LogD (pH = 7.4): -0.034048162
• Log P: 0.84951276
• Molar Refractivity: 45.6327 cm^3
• Polarizability: 17.689589 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%