N-(3-acetylphenyl)cyclobutanecarboxamide

• ChemBase ID: 27556
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-9(15)11-6-3-7-12(8-11)14-13(16)10-4-2-5-10/h3,6-8,10H,2,4-5H2,1H3,(H,14,16)
• InChIKey: SPQHZEZUSOSXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)cyclobutanecarboxamide
• Synonyms: N-(3-Acetylphenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD02176923
• PubChem SID: 160990863
• PubChem CID: 898301

CALCULATED PROPERTIES

• Acid pKa: 13.722707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9929686
• LogD (pH = 7.4): 1.9929684
• Log P: 1.9929686
• Molar Refractivity: 63.324 cm^3
• Polarizability: 23.735886 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