2288312 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 17 17 8 8 8 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 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 14 14 15 16 16 17 17 18 18 19 19 21 21 15 20 9 11 13 9 10 11 11 13 25 9 12 13 17 22 23 14 24 15 16 18 19 26 21 27 20 28 20 29 30 31 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 8 9 13 12 14 24 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 3.732 2 5.4641 8.9282 7.1962 7.1962 8.0622 6.3301 6.3301 7.1962 8.0622 5.4641 7.1962 4.5981 3.732 4.5981 8.0622 2.866 3.732 2.866 8.0622 6.5856 6.9841 5.4641 8.5991 5.135 8.5991 2.3291 3.732 7.5252 8.5991 2.75 -0.25 -0.25 -0.25 2.75 -0.25 1.25 1.25 0.25 -1.25 0.25 1.75 1.75 1.25 1.75 0.25 -1.75 1.25 -0.25 0.25 -2.75 -1.1423 -1.8326 2.37 1.56 -0.06 -1.44 1.56 -0.87 -3.06 -3.06 8 8 8 8 8 8 14 14 15 16 18 19 15 16 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330000600000000000000000000000000000000003C4000000000000000010000001E02100000000C02C19824310083C000008802215210008200002005000888010802C888202A8953108420002887228889870080000E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-5-[(2,4-dichlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-5-[(2,4-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-5-(2,4-dichlorobenzylidene)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10Cl2N2O3/c1-2-5-18-13(20)10(12(19)17-14(18)21)6-8-3-4-9(15)7-11(8)16/h2-4,6-7H,1,5H2,(H,17,19,21)/b10-6- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYZXFLGLIPZNNM-POHAHGRESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.0068476 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10Cl2N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=C(C=C(C=C2)Cl)Cl)C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.0068476 21 0 0 0 1 1 0 0 1 -1