1-(4-acetylphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17246
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1(c2ccc(cc2)C(=O)C)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H11NO2/c1-10(16)11-4-6-12(7-5-11)14-8-2-3-13(14)9-15/h2-9H,1H3
• InChIKey: TYHQAUHEAPTDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-acetylphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Acetyl-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02661663
• PubChem SID: 160980553
• PubChem CID: 4617267

CALCULATED PROPERTIES

• Acid pKa: 16.483406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.31
• LogD (pH = 7.4): 1.31
• Log P: 1.31
• Molar Refractivity: 72.6747 cm^3
• Polarizability: 23.9451 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false