2247379 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 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 19 19 19 17 18 20 8 8 17 20 28 18 20 29 11 12 13 15 11 16 19 12 21 14 22 17 18 16 23 24 25 26 27 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 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 4.5981 2.866 6.3301 4.5981 5.4641 5.4641 4.5981 4.5981 2.866 2.866 3.732 3.732 2.866 3.732 2 2 4.5981 3.732 2.866 5.4641 4.269 2.3291 1.4631 1.4631 3.486 2.866 2.246 6.001 4.5981 0.31 -2.69 -2.69 3.31 1.81 -1.19 -2.69 2.31 0.31 2.31 1.81 0.81 -0.69 -1.19 0.81 1.81 -0.69 -2.19 3.31 -2.19 0.5 -1 0.5 2.12 3.31 3.93 3.31 -0.88 -3.31 8 8 8 8 8 8 9 9 10 10 11 15 12 15 11 16 12 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 486 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C0881980033C082D040008902255253008200002002002888010064CA88202A88D19184200068852208C9871080000E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-methyl-3-nitro-phenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-methyl-3-nitro-phenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methyl-3-nitro-benzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9N3O5/c1-6-2-3-7(5-9(6)15(19)20)4-8-10(16)13-12(18)14-11(8)17/h2-5H,1H3,(H2,13,14,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOQSEFMSDBFTRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.05422040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)[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 2021.10.14 275.05422040 20 0 0 0 0 0 0 0 1 -1