N-(4-acetylphenyl)cyclobutanecarboxamide

• ChemBase ID: 27555
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-9(15)10-5-7-12(8-6-10)14-13(16)11-3-2-4-11/h5-8,11H,2-4H2,1H3,(H,14,16)
• InChIKey: NAOHHWBLDUSUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)cyclobutanecarboxamide
• Synonyms: N-(4-Acetylphenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD02176900
• PubChem SID: 160990862
• PubChem CID: 877885

CALCULATED PROPERTIES

• Acid pKa: 13.501188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9929686
• LogD (pH = 7.4): 1.9929683
• Log P: 1.9929686
• Molar Refractivity: 63.324 cm^3
• Polarizability: 23.735693 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false