<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:06:50 UTC</creation_date>
  <update_date>2026-08-22 18:36:08 UTC</update_date>
  <accession/>
  <common_name>Pyrrolidone</common_name>
  <class>SmallMolecule</class>
  <description>Pyrrolidone is an organic compound with the chemical formula C4H7NO and an average molecular weight of 85.10 g/mol. Pyrrolidone belongs to the pyrrolidones, a subclass of pyrrolidines within the organic compounds. In industrial applications, this organoheterocyclic compound serves multiple roles as a solvent, plasticizer, film former, and humectant.

The compound is identified in 40 recorded sources across various sectors. Within electrical and electronic equipment, it is found in amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors, among 15 other items. It is present in household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and pipe accessories, as well as 4 additional products. In the realm of food, food processing, and cookware, it is associated with the preparation of vinegar, the preparation of wine or sparkling wine, food preservation, fermentation processes for beer, and agglomerated sugar products, along with 2 other sources. Additionally, it is recorded in building and construction materials such as floors, tents, or canopies. It has also been detected in drinking water and water supply, as well as in household items like watch chains. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-Pyrrolidinone</synonym>
    <synonym>2-pyrrolidone</synonym>
    <synonym>pyrrolidin-2-one</synonym>
  </synonyms>
  <chemical_formula>C4H7NO</chemical_formula>
  <average_molecular_weight>85.1045</average_molecular_weight>
  <monisotopic_moleculate_weight>85.052763851</monisotopic_moleculate_weight>
  <iupac_name>pyrrolidin-2-one</iupac_name>
  <traditional_iupac>pyrrolidone</traditional_iupac>
  <cas_registry_number>616-45-5</cas_registry_number>
  <smiles>O=C1CCCN1</smiles>
  <inchi>InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)</inchi>
  <inchikey>HNJBEVLQSNELDL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyrrolidines</class>
    <sub_class>Pyrrolidones</sub_class>
    <direct_parent>Pyrrolidine-2-ones</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Lactams</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>2-pyrrolidone</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Lactam</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>pyrrolidin-2-ones</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.37e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-1.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>pyrrolidin-2-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>85.1045</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>85.052763851</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=C1CCCN1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H7NO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HNJBEVLQSNELDL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>29.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>22.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>8.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722193eed8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB19152</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>12025</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11530</chemspider_id>
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  <wikipidia/>
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</compound>
