1924840 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 32 33 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 22 22 10 13 15 8 8 10 11 13 13 15 26 19 10 12 15 18 23 24 14 25 16 17 20 27 21 28 22 29 20 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 9 10 15 12 25 14 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 31 32 33 2.866 6.3301 4.5981 2 3.732 4.5981 5.4641 2.866 3.732 3.732 4.5981 2.866 5.4641 2.866 4.5981 3.732 2 5.4641 2.866 3.732 2 5.4641 3.9875 4.386 2.3291 6.001 4.269 1.4631 6.001 4.269 1.4631 4.9272 6.001 -2 -2 1 4.5 4.5 -2 -0.5 4 -0.5 -1.5 -3 -0 -1.5 1 0 1.5 1.5 -3.5 3 2.5 2.5 -4.5 -2.8923 -3.5826 -0.31 -0.19 1.19 1.19 -3.19 2.81 2.81 -4.81 -4.81 8 8 8 8 8 8 14 14 16 17 19 19 16 17 20 21 20 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C08C1980431C083D040008902255253008200002002002888010864CA88202A88D19184200068872288C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-[(4-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-(4-nitrobenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11N3O5/c1-2-7-16-13(19)11(12(18)15-14(16)20)8-9-3-5-10(6-4-9)17(21)22/h2-6,8H,1,7H2,(H,15,18,20)/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLHSHMFMLZHDRX-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 22 0 0 0 1 1 0 0 1 -1