754607 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 15 8 10 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 18 26 19 27 19 28 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 7 8 12 11 13 23 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 2.866 4.5981 8.0622 6.3301 6.3301 7.1962 5.4641 5.4641 6.3301 7.1962 4.5981 6.3301 3.732 7.1962 2.866 3.732 2 2.866 2 7.1962 5.7196 6.1181 4.5981 7.7331 7.7331 4.269 1.4631 2.866 1.4631 6.6592 7.7331 2.75 -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 1.75 0.25 1.25 -0.25 0.25 -2.75 -1.1423 -1.8326 2.37 1.56 -1.44 -0.06 1.56 -0.87 -0.06 -3.06 -3.06 1 8 8 8 8 8 8 7 13 13 15 16 17 18 11 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 487 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 00000371C07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000C02C19824310083C000008802215210008200002005000888010802C888202A8953108420002887228889870080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-5-[(2-chlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2-chlorophenyl)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-[(2-chlorophenyl)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 5-[(2-chlorophenyl)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 5-[(2-chlorophenyl)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 1-allyl-5-(2-chlorobenzylidene)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11ClN2O3/c1-2-7-17-13(19)10(12(18)16-14(17)20)8-9-5-3-4-6-11(9)15/h2-6,8H,1,7H2,(H,16,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JJJFAPPMYVHSOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.0458199 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=CC=CC=C2Cl)C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=CC=CC=C2Cl)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 2021.05.07 290.0458199 20 0 0 0 1 0 1 0 1 -1