3-[1-(4-iodophenyl)-1H-pyrrol-2-yl]prop-2-enoic acid

• ChemBase ID: 86311
• Molecular Formular: C13H10INO2
• Molecular Mass: 339.12847
• Monoisotopic Mass: 338.97562657
• SMILES: n1(c2ccc(cc2)I)c(ccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccn1c1ccc(cc1)I
• InChI: InChI=1S/C13H10INO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17)
• InChIKey: CAEFSQWFHAEUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-iodophenyl)-1H-pyrrol-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enoic acid
• Synonyms: 3-[1-(4-iodophenyl)-1H-pyrrol-2-yl]acrylic acid

Database IDs

• MDL Number: MFCD01934716
• PubChem SID: 162073427
• PubChem CID: 5712592

CALCULATED PROPERTIES

• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8840222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0484557
• LogD (pH = 7.4): 0.3812993
• Log P: 3.6711
• Molar Refractivity: 86.0523 cm^3
• Polarizability: 29.233828 Å^3