2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylpropanamide

• ChemBase ID: 253925
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: C(=O)(N(CC(=O)NC1CC1)C)C(Cl)C
• Canonical SMILES: CC(C(=O)N(CC(=O)NC1CC1)C)Cl
• InChI: InChI=1S/C9H15ClN2O2/c1-6(10)9(14)12(2)5-8(13)11-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,11,13)
• InChIKey: FITIUWKEBLPIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylpropanamide
• Synonyms: 2-chloro-N-[(cyclopropylcarbamoyl)methyl]-N-methylpropanamide

Database IDs

• MDL Number: MFCD12194365
• PubChem SID: 164309835
• PubChem CID: 43420153

CALCULATED PROPERTIES

• Acid pKa: 14.65761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11654685
• LogD (pH = 7.4): -0.11654687
• Log P: -0.11654685
• Molar Refractivity: 53.5211 cm^3
• Polarizability: 20.916264 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%