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

• ChemBase ID: 257827
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: C(=O)(N(CCC#N)C)CCCl
• Canonical SMILES: ClCCC(=O)N(CCC#N)C
• InChI: InChI=1S/C7H11ClN2O/c1-10(6-2-5-9)7(11)3-4-8/h2-4,6H2,1H3
• InChIKey: GOAKUMCAEHLLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-cyanoethyl)-N-methylpropanamide
• IUPAC Traditional name: 3-chloro-N-(2-cyanoethyl)-N-methylpropanamide
• Synonyms: 3-chloro-N-(2-cyanoethyl)-N-methylpropanamide

Database IDs

• MDL Number: MFCD11129446
• PubChem SID: 164313737
• PubChem CID: 28386434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.03563481
• LogD (pH = 7.4): -0.03563474
• Log P: -0.035634737
• Molar Refractivity: 43.4752 cm^3
• Polarizability: 16.571064 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%