Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
SMILES CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI Key NQRLPDFELNCFHW-UHFFFAOYSA-N
Molecular Formula C8H8N2O3
Exact Mass 180.161 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NQRLPDFELNCFHW-UHFFFAOYSA-N/IR
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-06-20
Related Molecule
  • N-(4-nitrophenyl)acetamide
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    7691 PubChem
    VYZ PDBe
    PH3B066365 FDA SRS
    14794103 PubChem: Thomson Pharma
    68239-25-8 ACToR
    SCHEMBL642700 SureChEMBL
    104-04-1 ACToR
    27678428 eMolecules
    477225 eMolecules
    MCULE-4712987402 Mcule
    4851 Brenda
    9896 Brenda
    CB1191136 ChemicalBook
    ZINC000016321384 ZINC
    133571 Brenda
    50853 Brenda
    CHEMBL131469 ChEMBL
    KOHBAM CCDC
    DTXSID5059290 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.