Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3_nitrofluoranthene synonyms

3-Nitro-fluoranthene; 4-Nitrofluoranthene; Fluoranthene, 3-nitro-


Graphical representations:


View large 3D structure

Molecular Formula: C16H9NO2

Natural Isotopic Abundance Mass: 247.24816

Mono-Isotopic Molecular Masses:

  • C12N14: 247.0633285383
  • C13N14: 263.1170059431
  • C12N15: 248.0603634315
  • C13N15: 264.1140408363

InChI string: InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

PubChem Compound (CID): 13462
CAS Registry number: 892-21-7
MMCD: cq_10246
CAS Registry number: 892-21-7
ChEBI: CHEBI:376621
ChemIDplus: 000892217
ChemSpider: 12885
KEGG Compound ID: C14406
CCRIS: 2054
Beilstein Handbook Reference: 3-05-00-02279
NIST Chemistry WebBook: 1878872658
NIST: 1878872658

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,