4-acetyl-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 250860
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(n(cc(c1)C(=O)C)C)C(=O)N
• Canonical SMILES: CC(=O)c1cc(n(c1)C)C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-5(11)6-3-7(8(9)12)10(2)4-6/h3-4H,1-2H3,(H2,9,12)
• InChIKey: PKDUHHJRPDPQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-acetyl-1-methylpyrrole-2-carboxamide
• Synonyms: 4-acetyl-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD00141902
• PubChem SID: 164306770
• PubChem CID: 1478388

CALCULATED PROPERTIES

• Acid pKa: 14.744159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3949051
• LogD (pH = 7.4): -0.39490506
• Log P: -0.39490506
• Molar Refractivity: 45.0722 cm^3
• Polarizability: 16.415373 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%