2-chloro-N-cyclopropyl-N-ethylacetamide

• ChemBase ID: 257120
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C1(N(C(=O)CCl)CC)CC1
• Canonical SMILES: CCN(C(=O)CCl)C1CC1
• InChI: InChI=1S/C7H12ClNO/c1-2-9(6-3-4-6)7(10)5-8/h6H,2-5H2,1H3
• InChIKey: JLNXWMRRAHPQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropyl-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-cyclopropyl-N-ethylacetamide
• Synonyms: 2-chloro-N-cyclopropyl-N-ethylacetamide

Database IDs

• MDL Number: MFCD11099583
• PubChem SID: 164313030
• PubChem CID: 39869829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7767801
• LogD (pH = 7.4): 0.7767801
• Log P: 0.7767801
• Molar Refractivity: 40.9723 cm^3
• Polarizability: 15.96707 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.694

Product Information

• Purity: 95%