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

• ChemBase ID: 230872
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c([nH]c(c1C(=O)C)C)C(=O)CC#N)C
• Canonical SMILES: N#CCC(=O)c1[nH]c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C11H12N2O2/c1-6-10(8(3)14)7(2)13-11(6)9(15)4-5-12/h13H,4H2,1-3H3
• InChIKey: LPPFGQJSMHXOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03950743
• PubChem SID: 164286782
• PubChem CID: 2396352

CALCULATED PROPERTIES

• Acid pKa: 9.680942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7515575
• LogD (pH = 7.4): 0.7493206
• Log P: 0.75158614
• Molar Refractivity: 57.0142 cm^3
• Polarizability: 20.753126 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%