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

• ChemBase ID: 249867
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: n1(c(cc(c1C)CC#N)C)c1ccc(cc1)Cl
• Canonical SMILES: N#CCc1cc(n(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H13ClN2/c1-10-9-12(7-8-16)11(2)17(10)14-5-3-13(15)4-6-14/h3-6,9H,7H2,1-2H3
• InChIKey: OZQIRSRQPLVJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42780-48-3
• MDL Number: MFCD07325336
• PubChem SID: 164305777
• PubChem CID: 4962755

CALCULATED PROPERTIES

• Acid pKa: 14.800862
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5772
• LogD (pH = 7.4): 2.5772
• Log P: 2.5772
• Molar Refractivity: 81.2015 cm^3
• Polarizability: 27.209293 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 76°C
• Hydrophobicity(logP): 4.233

Product Information

• Purity: 95%