<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">98246</id>
  <title nil="true"/>
  <common-name>3,3-Dimethyl-2-oxobutyronitrile</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>94527</pubchem-id>
  <chemical-formula>C6H9NO</chemical-formula>
  <weight>111.14</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-05T05:57:10Z</created-at>
  <updated-at type="dateTime">2026-08-23T16:12:52Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)(C)C(=O)C#N</moldb-smiles>
  <moldb-formula>C6H9NO</moldb-formula>
  <moldb-inchi>InChI=1/C6H9NO/c1-6(2,3)5(8)4-7/h1-3H3</moldb-inchi>
  <moldb-inchikey>NPBLQPWAISGYEU-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">111.144</moldb-average-mass>
  <moldb-mono-mass type="decimal">111.0684139</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>1.3</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM094139</chemdb-id>
  <dsstox-id>DTXSID2073516</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00060744</susdat-id>
  <iupac>2,2-dimethylpropanoyl cyanide</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbonyl compounds</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0165270</sync-id>
  <structure-inchikey>NPBLQPWAISGYEU-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>2000000000000000000000000000000000000002000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000020000020000000000000000000000000000200110000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000008000000000000000000000000000040000000040000000000000000000000000000000000000000000000000000000200000000000000000000000000000000000000400000001000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`�������(�������(�������(�������(��������������������(��� ��(�B��������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T02:57:06Z</structure-indexed-at>
</compound>
