2-chloro-N-(2-cyano-2-methylethyl)-N-ethylacetamide

• ChemBase ID: 260660
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: C(=O)(N(CC(C#N)C)CC)CCl
• Canonical SMILES: N#CC(CN(C(=O)CCl)CC)C
• InChI: InChI=1S/C8H13ClN2O/c1-3-11(8(12)4-9)6-7(2)5-10/h7H,3-4,6H2,1-2H3
• InChIKey: TVVPJGXZGOPTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyano-2-methylethyl)-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyano-2-methylethyl)-N-ethylacetamide
• Synonyms: 2-chloro-N-(2-cyano-2-methylethyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD12798924
• PubChem SID: 164316570
• PubChem CID: 54592490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6271468
• LogD (pH = 7.4): 0.6271468
• Log P: 0.6271468
• Molar Refractivity: 48.0989 cm^3
• Polarizability: 18.397478 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%