9143135 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 31 17 8 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 10 11 20 31 22 7 10 11 14 25 9 10 12 11 13 16 23 17 24 15 26 18 19 17 27 28 20 29 21 30 22 22 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 14 7 26 15 18 19 3 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 31 9.7619 4.9889 4.9889 9.7619 10.7619 5.2619 6.2619 3.732 3.732 4.6783 4.6783 2.866 2.866 6.7619 7.7619 2 2 8.2619 8.2619 9.2619 9.2619 9.7619 2.866 2.866 6.5719 6.4519 1.4631 1.4631 7.9519 7.9519 9.4519 1.5559 2.4451 -1.0654 -1.9082 -0.1761 0.6899 0.6899 1.1899 0.1899 1.4946 -0.1149 1.6899 -0.3101 -0.1761 -0.1761 1.1899 0.1899 -1.0422 0.6899 -1.0422 0.6899 -0.1761 2.3099 -0.9301 1.2268 -0.7131 1.4999 -0.1201 -1.5791 1.2268 -2.4451 8 8 8 8 8 1 8 8 8 9 12 13 14 16 9 12 13 16 17 15 17 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800040000000000000000000000000160000000304000000000000058010000001E02180800000C06C198043000826202008802A15650028200002420001AA8814006C848203280951184610860C4208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloro-5-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloro-5-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloro-5-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloro-5-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloranyl-5-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-chloro-5-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H9ClN2O4/c16-11-5-8(6-12(19)13(11)20)7-17-18-14(21)9-3-1-2-4-10(9)15(18)22/h1-7,17,19H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JOLCWFRXFMTNMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.0250845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H9ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=C(C(=O)C(=C3)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=C(C(=O)C(=C3)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.0250845 22 0 0 0 1 0 1 0 1 -1