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

• ChemBase ID: 41942
• Molecular Formular: C16H13N3
• Molecular Mass: 247.29452
• Monoisotopic Mass: 247.11094743
• SMILES: n1(c(ccc1C)C)c1ccc(C=C(C#N)C#N)cc1
• Canonical SMILES: N#CC(=Cc1ccc(cc1)n1c(C)ccc1C)C#N
• InChI: InChI=1S/C16H13N3/c1-12-3-4-13(2)19(12)16-7-5-14(6-8-16)9-15(10-17)11-18/h3-9H,1-2H3
• InChIKey: SQSNNYNMFMHDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 771567-64-7
• MDL Number: MFCD05663794
• PubChem SID: 162046705
• PubChem CID: 2764191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1293
• LogD (pH = 7.4): 3.1293
• Log P: 3.1293
• Molar Refractivity: 87.1446 cm^3
• Polarizability: 28.74161 Å^3
• Polar Surface Area: 52.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 127 °C; 124-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%