2-chloro-N-[(methylcarbamoyl)methyl]acetamide

• ChemBase ID: 251657
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: C(=O)(CNC(=O)CCl)NC
• Canonical SMILES: ClCC(=O)NCC(=O)NC
• InChI: InChI=1S/C5H9ClN2O2/c1-7-5(10)3-8-4(9)2-6/h2-3H2,1H3,(H,7,10)(H,8,9)
• InChIKey: UPWQKPBFPCWESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(methylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(methylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-[2-(methylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD08271503
• PubChem SID: 164307567
• PubChem CID: 9327080

CALCULATED PROPERTIES

• Acid pKa: 10.221176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.374559
• LogD (pH = 7.4): -1.375132
• Log P: -1.3745517
• Molar Refractivity: 36.9193 cm^3
• Polarizability: 14.355327 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.032

Product Information

• Purity: 95%