2-chloro-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide

• ChemBase ID: 81804
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1(c2ccccc2NC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1n1cccc1
• InChI: InChI=1S/C12H11ClN2O/c13-9-12(16)14-10-5-1-2-6-11(10)15-7-3-4-8-15/h1-8H,9H2,(H,14,16)
• InChIKey: JIBVKFIKRIADEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(pyrrol-1-yl)phenyl]acetamide
• Synonyms: N1-[2-(1H-pyrrol-1-yl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00122460
• PubChem SID: 162068923
• PubChem CID: 2777778

CALCULATED PROPERTIES

• Acid pKa: 12.907241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4784
• LogD (pH = 7.4): 2.4783988
• Log P: 2.4784
• Molar Refractivity: 75.4266 cm^3
• Polarizability: 25.00596 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true