4-(2-chloroacetyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 256007
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(n(cc(c1)C(=O)CCl)C)C(=O)NC
• Canonical SMILES: ClCC(=O)c1cc(n(c1)C)C(=O)NC
• InChI: InChI=1S/C9H11ClN2O2/c1-11-9(14)7-3-6(5-12(7)2)8(13)4-10/h3,5H,4H2,1-2H3,(H,11,14)
• InChIKey: BPIVQHDKXWOOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide
• Synonyms: 4-(chloroacetyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD10686713
• PubChem SID: 164311917
• PubChem CID: 25312596

CALCULATED PROPERTIES

• Acid pKa: 14.771374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36611477
• LogD (pH = 7.4): 0.3661148
• Log P: 0.3661148
• Molar Refractivity: 54.7221 cm^3
• Polarizability: 20.133497 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%