3-[1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 231446
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)CC)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccc(cc1)CC)C
• InChI: InChI=1S/C17H18N2O/c1-4-14-5-7-15(8-6-14)19-12(2)11-16(13(19)3)17(20)9-10-18/h5-8,11H,4,9H2,1-3H3
• InChIKey: NBZMKXURKAFORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-[1-(4-Ethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03970366
• PubChem SID: 164287356
• PubChem CID: 2404765

CALCULATED PROPERTIES

• Acid pKa: 8.702663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4594283
• LogD (pH = 7.4): 2.4386399
• Log P: 2.4597
• Molar Refractivity: 91.4782 cm^3
• Polarizability: 30.877985 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%