Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6BrN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)
SMILES Nc1nc2ccccc2nc1Br
InChI Key OELMBXCVSDVHDJ-UHFFFAOYSA-N
Molecular Formula C8H6BrN3
Exact Mass 224.057 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OELMBXCVSDVHDJ-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/OELMBXCVSDVHDJ-UHFFFAOYSA-N/CHMO0000630
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-12-26
Related Molecule
  • 3-bromoquinoxalin-2-amine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1128615 surechembl
    29615058 surechembl
    53485547 pubchem
    DTXSID70704684 comptox
    The data in this table is sourced from UniChem at EBI.