21408 <common-name>4-Nitrochalcone</common-name> <description>4-Nitrochalcone belongs to the chalcones and dihydrochalcones, a subclass of linear 1,3-diarylpropanoids within the organic compounds. It is classified under the superclass of phenylpropanoids and polyketides. The compound has the chemical formula C15H11NO3 and an average molecular weight of 253.26 g/mol.</description> <cas>1222-98-6</cas> <pubchem-id>5377323</pubchem-id> <chemical-formula>C15H11NO3</chemical-formula> <weight>253.25</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">2016-05-22T06:59:45Z</created-at> <updated-at type="dateTime">2026-08-19T09:04:56Z</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>[H]\C(=C(\[H])C1=CC=C(C=C1)N(=O)=O)C(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C15H11NO3</moldb-formula> <moldb-inchi>InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+</moldb-inchi> <moldb-inchikey>WDZGGAFMGIOIQS-DHZHZOJOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">253.257</moldb-average-mass> <moldb-mono-mass type="decimal">253.073893218</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>13987</chemspider-id> <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>CHEM020303</chemdb-id> <dsstox-id>DTXSID7049211</dsstox-id> <toxcast-id>49211</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00023984</susdat-id> <iupac>(E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one</iupac> <moldb-polar-surface-area>62.89</moldb-polar-surface-area> <moldb-refractivity>74.20169999999999</moldb-refractivity> <moldb-polarizability>26.286715298695093</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.42747332464508</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.303991544059093</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>3.49</moldb-alogps-logp> <moldb-alogps-logs>-4.86</moldb-alogps-logs> <moldb-alogps-solubility>3.53e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Phenylpropanoids and polyketides</superklass> <klass>Linear 1,3-diarylpropanoids</klass> <subklass>Chalcones and dihydrochalcones</subklass> <paper-count type="integer">13</paper-count> <sync-id>CED0025067</sync-id> <structure-inchikey>WDZGGAFMGIOIQS-DHZHZOJOSA-N</structure-inchikey> 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