3-oxo-3-[3-(1H-pyrrol-1-yl)thiophen-2-yl]propanenitrile

• ChemBase ID: 40521
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c1(c(n2cccc2)ccs1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1sccc1n1cccc1
• InChI: InChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2
• InChIKey: OEPSCFGAQZUCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[3-(1H-pyrrol-1-yl)thiophen-2-yl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[3-(pyrrol-1-yl)thiophen-2-yl]propanenitrile
• Synonyms: 3-oxo-3-[3-(1H-pyrrol-1-yl)-2-thienyl]propanenitrile; 3-Oxo-3-[3-(1H-pyrrol-1-yl)-2-thienyl]-propanenitrile

Database IDs

• MDL Number: MFCD02102396
• PubChem SID: 162045284
• PubChem CID: 1491223

CALCULATED PROPERTIES

• Acid pKa: 12.215422
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3898
• LogD (pH = 7.4): 1.3897934
• Log P: 1.3898
• Molar Refractivity: 68.4265 cm^3
• Polarizability: 22.386715 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%