2-{bicyclo[2.2.1]heptan-2-yl}acetamide

• ChemBase ID: 270224
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C1(C2CC(C1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CC1CC2CC1CC2
• InChI: InChI=1S/C9H15NO/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11)
• InChIKey: ISSWXMLAKJICEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]heptan-2-yl}acetamide
• IUPAC Traditional name: 2-{bicyclo[2.2.1]heptan-2-yl}acetamide
• Synonyms: 2-{bicyclo[2.2.1]heptan-2-yl}acetamide

Database IDs

• MDL Number: MFCD17167235
• PubChem SID: 164326134
• PubChem CID: 11819236

CALCULATED PROPERTIES

• Acid pKa: 16.717314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9375569
• LogD (pH = 7.4): 0.93755895
• Log P: 0.937559
• Molar Refractivity: 42.9372 cm^3
• Polarizability: 17.056831 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%