13802316 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 11 11 14 14 15 15 17 17 18 18 13 12 16 8 8 12 16 25 13 16 26 19 10 12 13 20 11 21 22 14 15 17 23 18 24 19 27 19 28 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 25 26 27 28 4.5981 2.866 6.3301 2 3.732 4.5981 5.4641 2.866 3.732 2.866 2.866 3.732 4.5981 3.732 2 5.4641 3.732 2 2.866 3.1951 2.2554 2.654 4.269 1.4631 4.5981 6.001 4.269 1.4631 0.06 -2.94 -2.94 3.56 3.56 -2.94 -1.44 3.06 -1.44 -0.94 0.06 -2.44 -0.94 0.56 0.56 -2.44 1.56 1.56 2.06 -1.75 -0.8323 -1.5226 0.25 0.25 -3.56 -1.13 1.87 1.87 8 8 8 8 8 8 11 11 14 15 17 18 14 15 17 18 19 19 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 403 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0881980031C082D0400089022552530082000020020028880100648A88203A88D19184200068952208C8071888C08E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(4-nitrophenyl)methyl]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(4-nitrobenzyl)barbituric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H9N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-4,8H,5H2,(H2,12,13,15,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GQATZLNHSFHVFE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.05422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H9N3O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.20626 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC2C(=O)NC(=O)NC2=O)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1CC2C(=O)NC(=O)NC2=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 121 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 263.05422 19 0 0 0 0 0 0 0 1 10