Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3
SMILES COc1cc(C#N)c(cc1OC)C#N
InChI Key BDSTWWJVHJRQHV-UHFFFAOYSA-N
Molecular Formula C10H8N2O2
Exact Mass 188.183 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BDSTWWJVHJRQHV-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/BDSTWWJVHJRQHV-UHFFFAOYSA-N/CHMO0000630
Version
Author Lukas Langer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-07
Related Molecule
  • 4,5-dimethoxybenzene-1,2-dicarbonitrile
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL4258349 SureChEMBL
    15923399 PubChem: Thomson Pharma
    10877879 PubChem
    DTXSID00446787 EPA CompTox Dashboard
    CB93084464 ChemicalBook
    J2.056.603E Nikkaji
    The data in this table is sourced from UniChem at EBI.