<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-20 16:14:08 UTC</creation_date>
  <update_date>2026-04-04 14:06:46 UTC</update_date>
  <accession/>
  <common_name>Nitrovin</common_name>
  <class>SmallMolecule</class>
  <description>Nitrovin is an organoheterocyclic compound with the chemical formula C14H12N6O6 and an average molecular weight of 360.29 g/mol. Nitrovin belongs to the nitrofurans, a subclass of furans within the organic compounds. This substance has been identified in or released from five recorded sources, specifically electrical and electronic equipment, including antennas, magnets, amplifiers, auxiliary devices, and line transmission systems.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C14H12N6O6</chemical_formula>
  <average_molecular_weight>360.286</average_molecular_weight>
  <monisotopic_moleculate_weight>360.08183213</monisotopic_moleculate_weight>
  <iupac_name>N-{[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino}guanidine</iupac_name>
  <traditional_iupac>nitrovin</traditional_iupac>
  <cas_registry_number>804-36-4</cas_registry_number>
  <smiles>[H]\C(=C(\[H])C1=CC=C(O1)N(=O)=O)C(=NNC(N)=N)C(\[H])=C(/[H])C1=CC=C(O1)N(=O)=O</smiles>
  <inchi>InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+</inchi>
  <inchikey>XQCFHQBGMWUEMY-ZPUQHVIOSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Furans</class>
    <sub_class>Nitrofurans</sub_class>
    <direct_parent>Nitrofurans</direct_parent>
    <alternate_parents>
      <alternative_parent>Guanidines</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitroaromatic compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>2-nitrofuran</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Guanidine</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Nitroaromatic compound</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>C-nitro compound</descriptor>
      <descriptor>furans</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.13</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.07e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N-{[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino}guanidine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>360.286</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>360.08183213</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H]\C(=C(\[H])C1=CC=C(O1)N(=O)=O)C(=NNC(N)=N)C(\[H])=C(/[H])C1=CC=C(O1)N(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H12N6O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XQCFHQBGMWUEMY-ZPUQHVIOSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>192.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>111.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>34.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6252910</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4863110</chemspider_id>
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</compound>
