2-chloro-N-(2-cyanoethyl)-N-methylpropanamide

• ChemBase ID: 251750
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: C(=O)(N(CCC#N)C)C(Cl)C
• Canonical SMILES: CN(C(=O)C(Cl)C)CCC#N
• InChI: InChI=1S/C7H11ClN2O/c1-6(8)7(11)10(2)5-3-4-9/h6H,3,5H2,1-2H3
• InChIKey: IZJYJBNDKNZMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-methylpropanamide

Database IDs

• MDL Number: MFCD11129445
• PubChem SID: 164307660
• PubChem CID: 43176454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29611677
• LogD (pH = 7.4): 0.29611677
• Log P: 0.29611677
• Molar Refractivity: 43.2697 cm^3
• Polarizability: 16.574476 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%