methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate

• ChemBase ID: 112965
• Molecular Formular: C8H8INO3
• Molecular Mass: 293.05849
• Monoisotopic Mass: 292.95489112
• SMILES: c1([nH]c(cc1I)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1cc(c([nH]1)C(=O)C)I
• InChI: InChI=1S/C8H8INO3/c1-4(11)7-5(9)3-6(10-7)8(12)13-2/h3,10H,1-2H3
• InChIKey: DFWLJCUANGFMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate
• Synonyms: methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 162106796
• PubChem CID: 71300218

CALCULATED PROPERTIES

• Acid pKa: 7.801912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3813049
• LogD (pH = 7.4): 1.2588005
• Log P: 1.3832011
• Molar Refractivity: 56.3624 cm^3
• Polarizability: 21.631227 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C

Product Information

• Purity: >97%