1-(3-acetylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 235872
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C15H15NO2/c1-10-7-14(9-17)11(2)16(10)15-6-4-5-13(8-15)12(3)18/h4-9H,1-3H3
• InChIKey: AUVZVYVYLRKPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3-acetylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3-acetylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06347052
• PubChem SID: 164291782
• PubChem CID: 2088750

CALCULATED PROPERTIES

• Acid pKa: 16.094685
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5748
• LogD (pH = 7.4): 1.5748
• Log P: 1.5748
• Molar Refractivity: 83.0966 cm^3
• Polarizability: 27.475922 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%