N-(2-chloroethyl)prop-2-enamide

• ChemBase ID: 237958
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: C(=O)(C=C)NCCCl
• Canonical SMILES: ClCCNC(=O)C=C
• InChI: InChI=1S/C5H8ClNO/c1-2-5(8)7-4-3-6/h2H,1,3-4H2,(H,7,8)
• InChIKey: WSLOZQLOMMLGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)prop-2-enamide
• IUPAC Traditional name: N-(2-chloroethyl)prop-2-enamide
• Synonyms: N-(2-chloroethyl)prop-2-enamide

Database IDs

• MDL Number: MFCD19219675
• PubChem SID: 164293868
• PubChem CID: 19000237

CALCULATED PROPERTIES

• Acid pKa: 14.557812
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6141495
• LogD (pH = 7.4): 0.6141703
• Log P: 0.6141706
• Molar Refractivity: 33.3536 cm^3
• Polarizability: 12.772941 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0090

Product Information

• Purity: 95%