2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide

• ChemBase ID: 256159
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1(oc(nn1)C1CC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C7H8ClN3O2/c8-3-5(12)9-7-11-10-6(13-7)4-1-2-4/h4H,1-3H2,(H,9,11,12)
• InChIKey: QNGRBBRNODNUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD10686780
• PubChem SID: 164312069
• PubChem CID: 28819375

CALCULATED PROPERTIES

• Acid pKa: 9.6342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31682035
• LogD (pH = 7.4): 0.3144515
• Log P: 0.31685066
• Molar Refractivity: 47.913 cm^3
• Polarizability: 17.104952 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.031

Product Information

• Purity: 95%