6614329 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 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 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 8 9 16 5 8 9 14 23 7 8 10 9 11 12 21 13 22 13 24 25 15 26 16 17 18 19 27 20 28 20 29 30 2 2 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 1 14 5 26 15 17 16 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 4.9889 4.9889 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 9.5719 10.3819 -1.3338 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 -1.8476 0.9583 -0.4446 8 8 8 8 8 8 6 6 7 10 11 12 7 10 11 12 13 13 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000000000000000000000000160000000304000000000000058010000001E00180000000C04C198043000826200008802A15650008200002400001AA8810004C80820328095118421086084208889C71D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(6-oxocyclohexa-2,4-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)-(6-oxo-1-cyclohexa-2,4-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>)-(6-oxocyclohexa-2,4-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)-(6-oxocyclohexa-2,4-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)-(6-oxidanylidenecyclohexa-2,4-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)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N2O3/c18-13-8-4-1-5-10(13)9-16-17-14(19)11-6-2-3-7-12(11)15(17)20/h1-9,16H/b10-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UETPNESQYPLOIP-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.06914219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.25 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=CC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)N/C=C/3\C=CC=CC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.06914219 20 0 0 0 1 1 0 0 1 -1