1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 37605
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(c([nH]c1C(=O)C)C)C(=O)C)C
• Canonical SMILES: CC(=O)c1[nH]c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C10H13NO2/c1-5-9(7(3)12)6(2)11-10(5)8(4)13/h11H,1-4H3
• InChIKey: QQDLJFDTROVUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• Synonyms: 1,1'-(3,5-Dimethyl-1H-pyrrole-2,4-diyl)diethanone

Database IDs

• CAS Number: 1500-92-1
• MDL Number: MFCD00227067
• PubChem SID: 161000912
• PubChem CID: 200285

CALCULATED PROPERTIES

• Acid pKa: 12.465394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80140877
• LogD (pH = 7.4): 0.80140555
• Log P: 0.8014088
• Molar Refractivity: 51.6908 cm^3
• Polarizability: 19.049107 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false