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

• ChemBase ID: 254595
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: C(=O)(NC(=O)CCl)c1[nH]ccc1
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C7H7ClN2O2/c8-4-6(11)10-7(12)5-2-1-3-9-5/h1-3,9H,4H2,(H,10,11,12)
• InChIKey: HRKXWSRJLZQUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863322
• PubChem SID: 164310505
• PubChem CID: 25504153

CALCULATED PROPERTIES

• Acid pKa: 9.494314
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3495744
• LogD (pH = 7.4): 0.34617656
• Log P: 0.34972346
• Molar Refractivity: 44.0918 cm^3
• Polarizability: 16.588451 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%