929386 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 14 25 3 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 6.3301 9.7942 8.0622 2 2.866 8.0622 8.9282 2.866 7.1962 7.1962 8.0622 6.3301 8.9282 5.4641 8.0622 4.5981 5.4641 8.9282 3.732 3.732 4.5981 8.9282 7.4516 7.8501 6.3301 9.4651 4.5981 6.001 9.4651 3.1951 4.5981 8.3913 9.4651 -0.25 -0.25 2.75 0.25 -1.25 -0.25 1.25 -0.25 1.25 0.25 -1.25 1.75 0.25 1.25 1.75 1.75 0.25 -1.75 0.25 1.25 -0.25 -2.75 -1.1423 -1.8326 2.37 1.56 2.37 -0.06 -1.44 1.56 -0.87 -3.06 -3.06 1 8 8 8 8 8 8 9 14 14 16 17 19 19 12 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 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 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-[(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 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 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 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLHSHMFMLZHDRX-UHFFFAOYSA-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(=CC2=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 0 1 0 1 -1