methyl 2-[5-(2-chloroacetyl)-1-methyl-1H-pyrrol-2-yl]acetate

• ChemBase ID: 73883
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: n1(c(ccc1C(=O)CCl)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1ccc(n1C)C(=O)CCl
• InChI: InChI=1S/C10H12ClNO3/c1-12-7(5-10(14)15-2)3-4-8(12)9(13)6-11/h3-4H,5-6H2,1-2H3
• InChIKey: GXLPQAQSEJUUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(2-chloroacetyl)-1-methyl-1H-pyrrol-2-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(2-chloroacetyl)-1-methylpyrrol-2-yl]acetate
• Synonyms: Methyl [5-(chloroacetyl)-1-methyl-1H-pyrrol-2-yl]acetate

Database IDs

• MDL Number: MFCD09842625
• PubChem SID: 162038802
• PubChem CID: 26369220

CALCULATED PROPERTIES

• Acid pKa: 15.8676195
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9954419
• LogD (pH = 7.4): 0.9954419
• Log P: 0.9954419
• Molar Refractivity: 56.7012 cm^3
• Polarizability: 21.737944 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true