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

• ChemBase ID: 251684
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: C(=O)(N(C)C)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C6H11ClN2O2/c1-9(2)6(11)4-8-5(10)3-7/h3-4H2,1-2H3,(H,8,10)
• InChIKey: PRXRMZGDWQPBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262812
• PubChem SID: 164307594
• PubChem CID: 9504015

CALCULATED PROPERTIES

• Acid pKa: 10.380054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1508807
• LogD (pH = 7.4): -1.1512783
• Log P: -1.1508756
• Molar Refractivity: 41.816 cm^3
• Polarizability: 16.16449 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%