N-[4-(2-chloroacetyl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 122445
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: C(=O)(C1CC1)Nc1ccc(C(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C12H12ClNO2/c13-7-11(15)8-3-5-10(6-4-8)14-12(16)9-1-2-9/h3-6,9H,1-2,7H2,(H,14,16)
• InChIKey: CYBAPHNVUUSOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]cyclopropanecarboxamide
• Synonyms: N-(4-(2-chloroacetyl)phenyl)cyclopropanecarboxamide

Database IDs

• PubChem SID: 162216798
• PubChem CID: 16394929

CALCULATED PROPERTIES

• Acid pKa: 13.455555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0857437
• LogD (pH = 7.4): 2.0857434
• Log P: 2.0857437
• Molar Refractivity: 63.4762 cm^3
• Polarizability: 23.74577 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true