262406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 15 16 16 17 10 11 14 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 23 17 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 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 2.866 2.866 4.5981 6.3301 4.5981 5.4641 3.732 2.866 2.866 3.732 4.5981 3.732 2 5.4641 3.732 2 2.866 2.3291 4.269 1.4631 4.5981 6.001 4.269 1.4631 3.31 -2.69 0.31 -2.69 -2.69 -1.19 -1.19 0.31 -0.69 -2.19 -0.69 0.81 0.81 -2.19 1.81 1.81 2.31 -1 0.5 0.5 -3.31 -0.88 2.12 2.12 8 8 8 8 8 8 8 8 12 13 15 16 12 13 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371807330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00819800310082C000008802215210008200002000040888010000E888202A885110842000288522088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(4-bromophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(4-bromophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(4-bromophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(4-bromophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(4-bromobenzylidene)barbituric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H7BrN2O3/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CQEQIOMGDJRDII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 293.964004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H7BrN2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 295.08888 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 75.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 293.964004 17 0 0 0 0 0 0 0 1 5