1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 252907
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: N1(C(=O)c2c(C1=O)cccc2)n1c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H8N2O3/c16-8-9-4-3-7-14(9)15-12(17)10-5-1-2-6-11(10)13(15)18/h1-8H
• InChIKey: MFIIGBLRSINRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(1,3-dioxoisoindol-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD03787858
• PubChem SID: 164308817
• PubChem CID: 1473011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1507721
• LogD (pH = 7.4): 1.1507721
• Log P: 1.1507721
• Molar Refractivity: 66.4038 cm^3
• Polarizability: 23.736794 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%