2-chloro-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 251501
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(N(Cc1occc1)CCC#N)CCl
• Canonical SMILES: N#CCCN(C(=O)CCl)Cc1ccco1
• InChI: InChI=1S/C10H11ClN2O2/c11-7-10(14)13(5-2-4-12)8-9-3-1-6-15-9/h1,3,6H,2,5,7-8H2
• InChIKey: UYINBPMTJWYDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD01262731
• PubChem SID: 164307411
• PubChem CID: 8899662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51207227
• LogD (pH = 7.4): 0.51207227
• Log P: 0.51207227
• Molar Refractivity: 55.7793 cm^3
• Polarizability: 21.21479 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%