15945032 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 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 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 22 22 22 9 10 19 22 21 6 9 10 13 25 8 9 11 10 12 15 23 16 24 14 26 17 18 16 27 28 19 29 20 30 21 21 31 32 33 34 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 1 1 1 1 13 6 26 14 18 17 2 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 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 9.2619 2.866 2.866 6.5719 6.4519 1.4631 1.4631 7.9519 7.9519 9.5719 8.7249 8.9519 9.7988 2.6097 -0.9008 -1.7436 -0.0116 0.8544 0.8544 1.3544 0.3544 1.6592 0.0497 1.8544 -0.1456 -0.0116 -0.0116 1.3544 0.3544 -0.8776 0.8544 -0.8776 0.8544 -0.0116 -2.6097 2.4744 -0.7656 1.3914 -0.5485 1.6644 0.0444 -1.4146 1.3914 1.3914 -2.2997 -3.1466 -2.9197 8 8 8 8 8 8 7 7 8 11 12 15 8 11 12 15 16 16 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 1 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 00000371C07B3800000000000000000000000000000160000000304000000000000058010000001E00180000000C04C198063200826204008802A15650028208002420001AA8814004C808203280951584210860C4208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(<I>E</I>)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N2O4/c1-22-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-9,17H,1H3/b10-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTUKWZHACOBWDD-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C/C(=C/NN2C(=O)C3=CC=CC=C3C2=O)/C=CC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.07970687 22 0 0 0 1 1 0 0 1 -1