6739912 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 18 18 19 20 20 21 22 22 22 9 10 19 22 17 6 9 10 13 25 8 9 11 10 12 15 23 16 24 14 26 17 18 16 27 28 19 20 29 21 21 30 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 1 2 1 2 1 1 1 1 1 1 13 6 26 14 17 18 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 4.9889 4.9889 9.7619 7.7619 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 10.7619 2.866 2.866 6.5719 6.4519 1.4631 1.4631 7.9519 9.5719 10.3819 10.7619 11.3819 10.7619 2.1767 -1.3338 -2.1767 -2.1767 0.4214 0.4214 0.9214 -0.0786 1.2261 -0.3833 1.4214 -0.5786 -0.4446 -0.4446 0.9214 -0.0786 -1.3106 0.4214 -1.3106 0.4214 -0.4446 -2.1767 2.0414 -1.1986 0.9583 -0.9815 1.2314 -0.3886 0.9583 0.9583 -0.4446 -2.7967 -2.1767 -1.5567 8 8 8 8 8 1 8 7 7 8 11 12 13 15 8 11 12 15 16 14 16 0 Compound Canonicalized 5 2011.04.04 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 00000371C07B3800000000000000000000000000000160000000304000000000000058010000001E00180000000C04C198063200826204008802A15650028208002420001AA8814004C808203280951584210864C4208889C71D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-methoxy-6-oxo-cyclohexa-2,4-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-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methylamino]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N2O4/c1-22-13-8-4-5-10(14(13)19)9-17-18-15(20)11-6-2-3-7-12(11)16(18)21/h2-9,17H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOWYNCHRJAVLIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 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=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C1=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 0 1 0 1 -1