17786447 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 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 6 -1 10 1 11 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 12 13 13 14 17 17 18 18 19 19 15 16 21 10 10 11 11 15 21 25 16 21 26 14 20 13 15 16 22 14 17 18 19 23 20 24 20 27 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 2 5.5829 3.732 5.9249 6.2257 2.866 4.5981 2.866 4.5981 5.5829 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 2.866 3.732 3.732 4.269 2.3291 5.135 2.3291 5.135 2.3291 -0.75 -1.4236 -3.75 1.8633 0.1576 3.75 3.75 -2.25 -2.25 0.9236 3.25 -0.75 0.25 0.75 -1.25 -1.25 0.75 1.75 1.75 2.25 -2.75 -0.44 0.44 2.06 -2.56 -2.56 2.06 8 8 8 8 8 8 13 13 14 17 18 19 14 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073B8000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0881980031C082D0400089022552530082000020020028880100648A88203A88D5D184200068952208C8071C88C08E88000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dinitrophenyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H6N4O7/c15-8-7(9(16)12-10(17)11-8)5-2-1-4(13(18)19)3-6(5)14(20)21/h1-3,7H,(H2,11,12,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XZMBEQHLKGPEKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.02364854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H6N4O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2C(=O)NC(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2C(=O)NC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.02364854 21 0 0 0 0 0 0 0 1 -1