2-chloro-N-(1-cyano-1-cyclopropylethyl)acetamide

• ChemBase ID: 232591
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: C(C1CC1)(NC(=O)CCl)(C#N)C
• Canonical SMILES: ClCC(=O)NC(C1CC1)(C#N)C
• InChI: InChI=1S/C8H11ClN2O/c1-8(5-10,6-2-3-6)11-7(12)4-9/h6H,2-4H2,1H3,(H,11,12)
• InChIKey: MKSQURQXAPQYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626514
• PubChem SID: 164288501
• PubChem CID: 3713387

CALCULATED PROPERTIES

• Acid pKa: 5.6838746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5044885
• LogD (pH = 7.4): -0.19159122
• Log P: 0.6919632
• Molar Refractivity: 45.5803 cm^3
• Polarizability: 17.689589 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%