3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile

• ChemBase ID: 40526
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c1(n2c(ccc2C)C)c(scc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1sccc1n1c(C)ccc1C
• InChI: InChI=1S/C13H12N2OS/c1-9-3-4-10(2)15(9)11-6-8-17-13(11)12(16)5-7-14/h3-4,6,8H,5H2,1-2H3
• InChIKey: YETHLXCMIGDWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile
• Synonyms: 3-[3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thienyl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02102411
• PubChem SID: 162045289
• PubChem CID: 1491246

CALCULATED PROPERTIES

• Acid pKa: 12.211584
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4187999
• LogD (pH = 7.4): 1.4187933
• Log P: 1.4188
• Molar Refractivity: 78.7259 cm^3
• Polarizability: 25.910215 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156.5-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%