4-(2-chloroacetyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 256006
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(n(cc(c1)C(=O)CCl)C)C(=O)N
• Canonical SMILES: ClCC(=O)c1cn(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H9ClN2O2/c1-11-4-5(7(12)3-9)2-6(11)8(10)13/h2,4H,3H2,1H3,(H2,10,13)
• InChIKey: QYZBTWABHLXSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide
• Synonyms: 4-(chloroacetyl)-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD10686712
• PubChem SID: 164311916
• PubChem CID: 25312592

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.14243871
• LogD (pH = 7.4): 0.14243875
• Log P: 0.14243874
• Molar Refractivity: 49.8254 cm^3
• Polarizability: 18.314093 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.573982
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.12

Product Information

• Purity: 95%