13595743 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 18 18 19 19 12 13 17 8 8 12 17 28 13 17 29 20 10 11 12 13 14 21 22 15 16 23 24 25 18 26 19 27 20 30 20 31 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 28 29 30 31 2 5.4641 3.732 5.232 6.732 2.866 4.5981 5.732 3.732 3.232 4.232 2.866 4.5981 2.232 5.232 3.732 3.732 5.732 4.232 5.232 3.8147 3.1244 2.232 1.612 2.232 5.542 3.112 2.3291 5.135 6.352 3.922 -0.6651 -0.6651 -3.6651 3.6651 2.799 -2.1651 -2.1651 2.799 -0.6651 0.201 0.201 -1.1651 -1.1651 0.201 0.201 1.067 -2.6651 1.067 1.933 1.933 0.413 0.8115 0.821 0.201 -0.419 -0.336 1.067 -2.4751 -2.4751 1.067 2.47 8 8 8 8 8 8 11 11 15 16 18 19 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000E0881980033C082D0400089022552530082000020020028880100648A88203A88D59184200068852208C8071888C08F88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-5-(4-nitrophenyl)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H11N3O5/c1-2-12(9(16)13-11(18)14-10(12)17)7-3-5-8(6-4-7)15(19)20/h3-6H,2H2,1H3,(H2,13,14,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OIPNWTJWFUKKNZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.06987046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H11N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.06987046 20 0 0 0 0 0 0 0 1 -1