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

• ChemBase ID: 253893
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(c(c(c(o1)C)C)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)oc(c1C)C
• InChI: InChI=1S/C10H11ClN2O2/c1-5-7(3)15-10(8(5)4-12)13-9(14)6(2)11/h6H,1-3H3,(H,13,14)
• InChIKey: BDXXYIKLFKYROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838615
• PubChem SID: 164309803
• PubChem CID: 54592433

CALCULATED PROPERTIES

• Acid pKa: 9.21215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1155996
• LogD (pH = 7.4): 2.109371
• Log P: 2.1156797
• Molar Refractivity: 57.8473 cm^3
• Polarizability: 21.207867 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%