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

• ChemBase ID: 250020
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: n1(c(cc(c1C)CC#N)C)c1ccc(cc1)OC
• Canonical SMILES: N#CCc1cc(n(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C15H16N2O/c1-11-10-13(8-9-16)12(2)17(11)14-4-6-15(18-3)7-5-14/h4-7,10H,8H2,1-3H3
• InChIKey: YLDPOAXXEUFVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42780-46-1
• MDL Number: MFCD07339041
• PubChem SID: 164305930
• PubChem CID: 4962872

CALCULATED PROPERTIES

• Acid pKa: 14.800858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8065
• LogD (pH = 7.4): 1.8065
• Log P: 1.8065
• Molar Refractivity: 82.8599 cm^3
• Polarizability: 27.887232 Å^3
• Polar Surface Area: 37.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75°C
• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%