267626 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 16 16 17 17 18 14 15 19 8 8 14 19 23 15 19 24 12 11 12 13 11 14 15 20 16 17 21 18 22 18 25 26 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 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 4.5981 6.3301 8.0622 2 2.866 6.3301 7.1962 2.866 4.5981 5.4641 4.5981 3.732 5.4641 5.4641 6.3301 3.732 5.4641 4.5981 7.1962 4.0611 6.001 3.1951 6.3301 7.7331 6.001 4.5981 -2.19 0.81 -2.19 1.31 -0.19 -2.19 -0.69 0.81 0.81 -0.69 -0.19 1.31 1.31 -1.69 -0.19 2.31 2.31 2.81 -1.69 -0.5 1 2.62 -2.81 -0.38 2.62 3.43 8 8 8 8 8 8 9 9 12 13 16 17 12 13 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 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 00000371807338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888010064CA88202A88D19184200068852208C9871080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2-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-[(2-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-[(2-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-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-nitrobenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H7N3O5/c15-9-7(10(16)13-11(17)12-9)5-6-3-1-2-4-8(6)14(18)19/h1-5H,(H2,12,13,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QDAXQIQSXPIHRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.03857033 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H7N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=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 C1=CC=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 2021.10.14 261.03857033 19 0 0 0 0 0 0 0 1 -1