2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide

• ChemBase ID: 252646
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: c1(c(c(c(o1)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)C)C
• InChI: InChI=1S/C9H9ClN2O2/c1-5-6(2)14-9(7(5)4-11)12-8(13)3-10/h3H2,1-2H3,(H,12,13)
• InChIKey: QREPPBBMIDFWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
• Synonyms: 2-chloro-N-(3-cyano-4,5-dimethyl-2-furyl)acetamide

Database IDs

• MDL Number: MFCD08444458
• PubChem SID: 164308556
• PubChem CID: 16227354

CALCULATED PROPERTIES

• Acid pKa: 9.248125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5468417
• LogD (pH = 7.4): 1.5411044
• Log P: 1.5469154
• Molar Refractivity: 53.3534 cm^3
• Polarizability: 19.38739 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%