2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetonitrile

• ChemBase ID: 250035
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: n1(c(cc(c1C)CC#N)C)c1ccc(cc1)C
• Canonical SMILES: N#CCc1cc(n(c1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C15H16N2/c1-11-4-6-15(7-5-11)17-12(2)10-14(8-9-16)13(17)3/h4-7,10H,8H2,1-3H3
• InChIKey: OMOHSRIDEFLEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetonitrile
• IUPAC Traditional name: 2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetonitrile
• Synonyms: [2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetonitrile

Database IDs

• CAS Number: 42780-50-7
• MDL Number: MFCD07339055
• PubChem SID: 164305945
• PubChem CID: 4962887

CALCULATED PROPERTIES

• Acid pKa: 14.800867
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5264
• LogD (pH = 7.4): 2.5264
• Log P: 2.5264
• Molar Refractivity: 81.4379 cm^3
• Polarizability: 27.169939 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 55°C
• Hydrophobicity(logP): 3.962

Product Information

• Purity: 95%