2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methyl}propanedinitrile

• ChemBase ID: 41943
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1(c(ccc1C)C)c1ccc(CC(C#N)C#N)cc1
• Canonical SMILES: N#CC(Cc1ccc(cc1)n1c(C)ccc1C)C#N
• InChI: InChI=1S/C16H15N3/c1-12-3-4-13(2)19(12)16-7-5-14(6-8-16)9-15(10-17)11-18/h3-8,15H,9H2,1-2H3
• InChIKey: ZDIJYPVWFJHUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methyl}propanedinitrile
• IUPAC Traditional name: 2-{[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl}propanedinitrile
• Synonyms: 2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzyl]malononitrile; 2-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzyl]-malononitrile

Database IDs

• CAS Number: 771552-11-5
• MDL Number: MFCD05663795
• PubChem SID: 162046706
• PubChem CID: 2764192

CALCULATED PROPERTIES

• Acid pKa: 9.245889
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0865276
• LogD (pH = 7.4): 2.0808926
• Log P: 2.0866
• Molar Refractivity: 86.2687 cm^3
• Polarizability: 28.904099 Å^3
• Polar Surface Area: 52.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%