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

• ChemBase ID: 232411
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: C(=O)(c1n(ccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)c1cccn1C
• InChI: InChI=1S/C8H9ClN2O2/c1-11-4-2-3-6(11)8(13)10-7(12)5-9/h2-4H,5H2,1H3,(H,10,12,13)
• InChIKey: HYLCNIUWZLUPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide
• Synonyms: 1-Methyl-1H-pyrrole-2-carboxylic acid (2-chloro-acetyl)-amide

Database IDs

• MDL Number: MFCD04621544
• PubChem SID: 164288321
• PubChem CID: 2393641

CALCULATED PROPERTIES

• Acid pKa: 9.455917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57314557
• LogD (pH = 7.4): 0.56943506
• Log P: 0.57339954
• Molar Refractivity: 48.9885 cm^3
• Polarizability: 18.329336 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%