930984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 11 12 4 11 12 6 8 6 7 9 20 13 14 10 21 10 22 23 15 16 17 24 18 25 16 26 27 19 28 19 29 30 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7.2242 3.704 5.4641 5.4641 4.5981 4.5981 3.732 6.3301 5.4641 6.3301 6.2731 4.6551 2.866 3.732 5.9641 4.9641 2 2.866 2 4.0611 6.8671 5.4641 6.8671 2.866 4.269 6.3285 4.5997 1.4631 2.866 1.4631 1.7594 1.7594 1.4806 0.4806 -1.0194 -0.0194 -1.5194 -0.0194 -1.5194 -1.0194 2.0684 2.0684 -1.0194 -2.5194 3.0194 3.0194 -1.5194 -3.0194 -2.5194 0.2906 0.2906 -2.1394 -1.3294 -0.3994 -2.8294 3.521 3.521 -1.2094 -3.6394 -2.8294 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 13 14 17 18 6 8 6 9 13 14 10 10 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000100000000306000000000000000014000001E00000000000C0881980030C0830000008802255250008200002102000888000064C8082022C09191842008608420C8C9871080C00E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)pyrrole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)pyrrole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)pyrrole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)pyrrole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)pyrrole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-phenylphenyl)-3-pyrroline-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO2/c18-15-9-10-16(19)17(15)14-8-4-7-13(11-14)12-5-2-1-3-6-12/h1-11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQAJYNGNBJIZPR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=CC=C2)N3C(=O)C=CC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=CC=C2)N3C(=O)C=CC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.078978594 19 0 0 0 0 0 0 0 1 -1