Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3
SMILES [O-][N+](=O)c1cc(C)[n+](c(c1)C)[O-]
InChI Key LFPUGENPUAERSG-UHFFFAOYSA-N
Molecular Formula C7H8N2O3
Exact Mass 168.150 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LFPUGENPUAERSG-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/LFPUGENPUAERSG-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3726292 eMolecules
    SCHEMBL589656 SureChEMBL
    15786196 PubChem: Thomson Pharma
    4808-64-4 ACToR
    ZINC000001680682 ZINC
    DTXSID70197411 EPA CompTox Dashboard
    KAFQOX CCDC
    CB61430219 ChemicalBook
    20945 PubChem
    The data in this table is sourced from UniChem at EBI.