48805 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 14 14 14 15 15 15 16 16 16 12 13 6 6 17 10 12 17 29 13 17 30 10 11 12 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 5.5981 2 5.732 4.232 3.732 4.732 4.5981 2.866 3.732 4.232 3.232 4.5981 2.866 5.0981 3.732 2.232 3.732 3.8147 3.1244 4.7881 5.635 5.4081 4.269 3.422 3.1951 2.232 1.612 2.232 5.135 2.3291 -0.299 0.201 1.933 2.799 -2.799 1.933 -1.299 -1.299 0.201 1.067 1.067 -0.299 -0.299 0.567 1.933 1.067 -1.799 1.279 1.6776 0.0301 0.257 1.1039 2.243 2.47 1.623 1.687 1.067 0.447 -1.609 -1.609 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 389 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 00000371C07338000000000000000000000000000000000000002C0000000000000000000000001E00140000000E88818000030002D0400009000110130000000000000020000100000080001A08C0000400000805220000000000000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-(1-methyl-1-nitro-ethyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-(2-nitropropan-2-yl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-(2-nitropropan-2-yl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-(2-nitropropan-2-yl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-(1-methyl-1-nitro-ethyl)barbituric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H13N3O5/c1-4-9(8(2,3)12(16)17)5(13)10-7(15)11-6(9)14/h4H2,1-3H3,(H2,10,11,13,14,15) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QAMTVHWKBPAGTG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 243.085521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H13N3O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 243.21662 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1(C(=O)NC(=O)NC1=O)C(C)(C)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1(C(=O)NC(=O)NC1=O)C(C)(C)[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 2011.09.13 243.085521 17 0 0 0 0 0 0 0 1 5