291174 <common-name>1,3-dimethyl-2-nitro-5-phenylbenzene</common-name> <description>1,3-dimethyl-2-nitro-5-phenylbenzene belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C14H13NO2 and an average molecular weight of 227.26 g/mol.</description> <cas>54810-87-6</cas> <pubchem-id>148712</pubchem-id> <chemical-formula>C14H13NO2</chemical-formula> <weight>227.26</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">2026-08-28T05:32:37Z</created-at> <updated-at type="dateTime">2026-08-28T05:32:37Z</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>CC1=CC(=CC(=C1[N+](=O)[O-])C)C2=CC=CC=C2</moldb-smiles> <moldb-formula>C14H13NO2</moldb-formula> <moldb-inchi>InChI=1S/C14H13NO2/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)14(10)15(16)17/h3-9H,1-2H3</moldb-inchi> <moldb-inchikey>AWZXPCPKJAORSZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">227.0946287</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.1</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>CHEM287067</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>1,3-dimethyl-2-nitro-5-phenylbenzene</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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Biphenyls and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0242751</sync-id> <structure-inchikey>AWZXPCPKJAORSZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000000000000000000000000000000000000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000020000000000000001000008000400000000000000000080200000000100000000000000000400000000000000000000000000040000000800000000000000000800000001100000000000000000000000000100000000000000000080100000000000000000000000000000000000000000000000000000000000000800000000000000000002000000200000000000000000000000000000040000000000000000000001800000000000000000400</structure-fingerprint> <structure-pattern-fingerprint>503000000902024080000840010820000000040001052000003520700200000c4002001010800000000041080080000004200024408c32010020743000a04080c4110c00020004400090108010620200040005805100113240000422000240400c280406004002090000040044140002a00280100101c0047118000002510002004000080c50020808000204080c0008111c8012440014820000880000400080004320000000c00000001840017c211002c00000894108401000020008c002100000008404402012018100000401038004000000020050000d008200080001001010001002010000000000004112200000100010804200060008000050000400</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@h�������@(������@h�������@(������@(������ *��������(������ *���ÿ����`������@(������@h�������@h�������@h�������@h�������@h������������h���h���h���h���h��� ��(�� � ��� ��h�� h� �h���h���h���h���h�B������������� ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:03:36Z</structure-indexed-at> </compound>