16667397 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 36 37 8 8 8 8 7 7 6 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 15 15 16 17 17 18 19 19 20 21 22 22 22 23 23 23 9 10 18 22 20 6 9 10 14 26 8 9 11 10 12 15 24 16 25 14 17 19 27 16 28 29 18 30 20 21 31 21 32 23 33 34 35 36 37 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 1 2 1 1 1 1 1 1 1 1 1 13 17 19 14 27 6 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 35 36 37 4.9889 4.9889 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 9.2619 8.2619 9.7619 9.2619 9.2619 9.7619 2.866 2.866 6.5719 6.4519 1.4631 1.4631 7.9519 7.9519 9.5719 8.7869 8.7869 9.2249 10.0719 10.2988 -0.4678 3.0427 -1.3106 0.4214 1.2874 1.2874 0.7874 1.7874 0.4827 2.0922 0.2874 2.2874 0.4214 0.4214 0.7874 1.7874 -0.4446 -0.4446 1.2874 0.4214 1.2874 -2.1767 -3.0427 -0.3326 2.9074 1.8244 -0.1155 0.4774 2.0974 -0.9815 1.8244 1.8244 -1.7781 -2.5752 -3.3527 -3.5796 -2.7327 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 2021.05.07 609 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000160000000304000000000000058010000001E00180000000C04E198063200826204008802A15650028208002420001AA8814004C808203280951586210860C4208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(3-ethoxy-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-ethoxy-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-ethoxy-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-ethoxy-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-ethoxy-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)-(3-ethoxy-4-keto-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/C17H14N2O4/c1-2-23-15-9-11(7-8-14(15)20)10-18-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-10,18H,2H2,1H3/b11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WOKUXQGBQYVAFT-ZHACJKMWSA-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 2021.05.07 310.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=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 2021.05.07 310.09535693 23 0 0 0 1 1 0 0 1 -1