2864340 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 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 10 10 10 11 12 12 13 13 14 14 15 18 18 19 19 20 17 16 21 8 8 16 21 28 17 21 29 11 11 12 14 13 16 17 18 15 22 15 23 19 24 25 20 26 20 27 30 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 12 9 22 15 13 25 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 7.1962 5.4641 8.9282 2 2.866 7.1962 8.0622 2.866 4.5981 6.3301 3.732 4.5981 5.4641 5.4641 5.4641 6.3301 7.1962 3.732 5.4641 4.5981 8.0622 4.0611 4.9272 6.001 6.001 3.1951 6.001 7.1962 8.5991 4.5981 0.06 -2.94 -2.94 2.06 0.56 -2.94 -1.44 1.56 1.56 -1.44 2.06 0.56 -0.94 2.06 0.06 -2.44 -0.94 3.06 3.06 3.56 -2.44 0.25 -1.25 1.75 0.37 3.37 3.37 -3.56 -1.13 4.18 8 8 8 1 8 8 8 9 9 11 12 14 18 19 11 14 18 15 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888010064CA88202A88D19184200068852208C9871080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[3-(2-nitrophenyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[3-(2-nitrophenyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H9N3O5/c17-11-9(12(18)15-13(19)14-11)6-3-5-8-4-1-2-7-10(8)16(20)21/h1-7H,(H2,14,15,17,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 ZMLGMPFQURZYCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 287.05422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H9N3O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 287.22766 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 121 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 287.05422 21 0 0 0 1 0 1 0 1 5