9072283 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 32 33 34 35 8 8 8 8 8 7 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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 23 23 23 10 11 20 23 21 32 22 7 10 11 15 24 9 10 12 11 13 16 25 17 26 15 18 19 27 17 28 29 20 30 21 31 22 22 33 34 35 2 2 1 1 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 1 1 1 14 18 19 15 7 27 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 32 33 34 35 4.9889 4.9889 9.7619 9.7619 10.7619 5.2619 6.2619 3.732 3.732 4.6783 4.6783 2.866 2.866 7.7619 6.7619 2 2 8.2619 8.2619 9.2619 9.2619 9.7619 10.7619 6.5719 2.866 2.866 6.4519 1.4631 1.4631 7.9519 7.9519 9.4519 10.7619 11.3819 10.7619 -1.0654 2.4451 1.5559 -1.9082 -0.1761 0.6899 0.6899 0.1899 1.1899 -0.1149 1.4946 -0.3101 1.6899 -0.1761 -0.1761 0.1899 1.1899 0.6899 -1.0422 0.6899 -1.0422 -0.1761 1.5559 1.2268 -0.9301 2.3099 -0.7131 -0.1201 1.4999 1.2268 -1.5791 -2.4451 0.9359 1.5559 2.1759 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 2021.05.07 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000160000000304000000000000058010000001E00180800000C04C198063200826206008802A15650028208002420001AA8814004C808203280951584610861C4208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-hydroxy-5-methoxy-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-hydroxy-5-methoxy-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-hydroxy-5-methoxy-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-hydroxy-5-methoxy-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-methoxy-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-hydroxy-4-keto-5-methoxy-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/C16H12N2O5/c1-23-13-7-9(6-12(19)14(13)20)8-17-18-15(21)10-4-2-3-5-11(10)16(18)22/h2-8,17,19H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXAYJTQWVCYHIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.07462149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.07462149 23 0 0 0 1 0 1 0 1 -1