2201779 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 32 33 8 8 8 8 8 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 10 11 12 8 8 10 12 15 11 12 24 18 10 11 13 16 23 17 18 19 25 26 27 17 28 29 20 21 30 22 31 22 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 9 10 11 13 23 16 2 1 16 13 28 17 29 14 2 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 32 33 5.4641 7.1962 8.9282 2 2.866 7.1962 8.0622 2.866 6.3301 6.3301 7.1962 8.0622 5.4641 4.5981 7.1962 5.4641 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.9272 8.5991 6.5762 7.1962 7.8162 6.001 4.0611 6.001 3.1951 6.001 4.5981 -2.75 0.25 -2.75 2.25 0.75 -2.75 -1.25 1.75 -1.25 -2.25 -0.75 -2.25 -0.75 1.75 -3.75 0.25 0.75 2.25 2.25 3.25 3.25 3.75 -1.06 -0.94 -3.75 -4.37 -3.75 0.56 0.44 1.94 3.56 3.56 4.37 8 8 8 8 8 8 14 14 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C0881980433C083D040008902255253008200002002002888010864CA88202A88D19184200068872208C9871080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-1-methyl-5-[(<I>E</I>)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11N3O5/c1-16-13(19)10(12(18)15-14(16)20)7-4-6-9-5-2-3-8-11(9)17(21)22/h2-8H,1H3,(H,15,18,20)/b6-4+,10-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GUTFXWGJLKVBNU-AGLLBGTNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=CC=CC2=CC=CC=C2[N+](=O)[O-])C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)/C(=C/C=C/C2=CC=CC=C2[N+](=O)[O-])/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 22 0 0 0 2 2 0 0 1 -1