2-chloro-N-(1-cyano-1,2-dimethylpropyl)propanamide

• ChemBase ID: 233869
• Molecular Formular: C9H15ClN2O
• Molecular Mass: 202.6812
• Monoisotopic Mass: 202.08729079
• SMILES: N(C(=O)C(Cl)C)C(C#N)(C(C)C)C
• Canonical SMILES: N#CC(C(C)C)(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C9H15ClN2O/c1-6(2)9(4,5-11)12-8(13)7(3)10/h6-7H,1-4H3,(H,12,13)
• InChIKey: QGQFQOZYPDIRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyano-1,2-dimethylpropyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1-cyano-1,2-dimethylpropyl)propanamide
• Synonyms: 2-chloro-N-(1-cyano-1,2-dimethylpropyl)propanamide

Database IDs

• MDL Number: MFCD05263182
• PubChem SID: 164289779
• PubChem CID: 4984971

CALCULATED PROPERTIES

• Acid pKa: 5.985041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6173964
• LogD (pH = 7.4): 0.89133894
• Log P: 1.7244533
• Molar Refractivity: 51.8764 cm^3
• Polarizability: 20.225739 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%