4-acetyl-5-methyl-3-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 241919
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)C(C)C)C(=O)O
• Canonical SMILES: CC(=O)c1c(C)[nH]c(c1C(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO3/c1-5(2)8-9(7(4)13)6(3)12-10(8)11(14)15/h5,12H,1-4H3,(H,14,15)
• InChIKey: JJULLPVWPMCVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-methyl-3-(propan-2-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-3-isopropyl-5-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-acetyl-5-methyl-3-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22578479
• PubChem SID: 164297829
• PubChem CID: 71756905

CALCULATED PROPERTIES

• Acid pKa: 3.4677596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3897156
• LogD (pH = 7.4): -1.7518299
• Log P: 1.632932
• Molar Refractivity: 57.6938 cm^3
• Polarizability: 21.350414 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%