N-(4-acetylphenyl)cyclopropanecarboxamide

• ChemBase ID: 27451
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(C1CC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H13NO2/c1-8(14)9-4-6-11(7-5-9)13-12(15)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,13,15)
• InChIKey: VEUMGDXLBDAVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00245472
• PubChem SID: 160990758
• PubChem CID: 2062327

CALCULATED PROPERTIES

• Acid pKa: 13.501159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5483999
• LogD (pH = 7.4): 1.5483996
• Log P: 1.5483999
• Molar Refractivity: 58.723 cm^3
• Polarizability: 21.895462 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