Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)
SMILES BrCc1nc2ccccc2[nH]c1=O
InChI Key SOTAKCFOTFCVSS-UHFFFAOYSA-N
Molecular Formula C9H7BrN2O
Exact Mass 239.069 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOTAKCFOTFCVSS-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/SOTAKCFOTFCVSS-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 3-(bromomethyl)-1H-quinoxalin-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J721.658K Nikkaji
    286254 PubChem
    MCULE-3162543408 Mcule
    DTXSID70211287 EPA CompTox Dashboard
    CB0351377 ChemicalBook
    ZINC000016955532 ZINC
    16696453 PubChem: Thomson Pharma
    62235-61-4 ACToR
    SCHEMBL681084 SureChEMBL
    CHEMBL1973412 ChEMBL
    518286 eMolecules
    738355 eMolecules
    The data in this table is sourced from UniChem at EBI.