4-nitrothiophene-2-carbonitrile

• ChemBase ID: 289344
• Molecular Formular: C5H2N2O2S
• Molecular Mass: 154.14658
• Monoisotopic Mass: 153.98369831
• SMILES: N#Cc1cc([N+](=O)[O-])cs1
• Canonical SMILES: N#Cc1scc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H2N2O2S/c6-2-5-1-4(3-10-5)7(8)9/h1,3H
• InChIKey: GXABDNAYUIKCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrothiophene-2-carbonitrile
• IUPAC Traditional name: 4-nitrothiophene-2-carbonitrile
• Synonyms: 4-Nitrothiophene-2-carbonitrile

Database IDs

• CAS Number: 42137-24-6
• PubChem SID: 180674875
• PubChem CID: 819044

CALCULATED PROPERTIES

• Acid pKa: 19.692688
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6822076
• LogD (pH = 7.4): 1.6822076
• Log P: 1.6822076
• Molar Refractivity: 34.99 cm^3
• Polarizability: 12.886229 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%