6738600 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 9 10 19 31 17 6 9 10 15 24 8 9 11 10 12 13 22 14 23 14 25 26 16 27 17 18 19 20 28 21 21 29 30 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 15 6 27 16 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 4.9889 4.9889 9.7619 7.7619 5.2619 6.2619 3.732 3.732 4.6783 4.6783 2.866 2.866 2 2 6.7619 7.7619 8.2619 8.2619 9.2619 9.2619 9.7619 2.866 2.866 6.5719 1.4631 1.4631 6.4519 7.9519 9.5719 10.3819 10.3819 -1.3338 2.1767 -2.1767 -2.1767 0.4214 0.4214 -0.0786 0.9214 -0.3833 1.2261 -0.5786 1.4214 -0.0786 0.9214 -0.4446 -0.4446 -1.3106 0.4214 -1.3106 0.4214 -0.4446 -1.1986 2.0414 0.9583 -0.3886 1.2314 -0.9815 0.9583 0.9583 -0.4446 -2.1767 8 8 8 8 8 8 1 7 7 8 11 12 13 15 8 11 12 13 14 14 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 579 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 00000371C0733800000000000000000000000000000160000000304000000000000058010000001E00180800000C04C198043000826202008802A15650028200002420001AA8814004C808203280951184610864C4208889C71D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5-hydroxy-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-hydroxy-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-hydroxy-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-hydroxy-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-oxidanyl-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-[(5-hydroxy-6-keto-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/C15H10N2O4/c18-12-7-3-4-9(13(12)19)8-16-17-14(20)10-5-1-2-6-11(10)15(17)21/h1-8,16,18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFFXIBCEXGWUNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.06405680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC=C(C3=O)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=CC=C(C3=O)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 2021.05.07 282.06405680 21 0 0 0 1 0 1 0 1 -1