51374475 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 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 3 -1 5 -1 7 1 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 19 18 20 7 7 21 18 21 29 10 20 21 10 12 13 16 14 18 20 15 22 17 23 15 24 25 19 26 19 27 28 2 2 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 11 18 20 14 15 24 1 1 12 9 22 15 25 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 6.3301 8.0622 2 3.732 9.7942 8.0622 2.866 8.9282 3.732 2.866 7.1962 4.5981 3.732 6.3301 5.4641 2 2.866 7.1962 2 8.0622 8.9282 4.5981 4.269 6.3301 5.4641 1.4631 2.866 1.4631 8.0622 -1.44 1.56 2.06 2.06 -1.44 -1.44 1.56 0.06 0.06 0.56 0.06 0.56 -0.94 0.56 0.06 0.06 -1.44 -0.94 -0.94 0.56 -0.94 1.18 -1.25 1.18 -0.56 0.37 -2.06 -1.25 -2.06 8 8 8 8 8 8 9 9 10 13 16 17 10 13 16 17 19 19 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 559 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 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E00140000000C0881980031C082D04000A902255277008200012002002988010064CB08202A88D99184200060800008C9871080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1H-pyrimidin-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1H-pyrimidin-2-olate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-5-[(<I>E</I>)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1<I>H</I>-pyrimidin-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1H-pyrimidin-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-bis(oxidanylidene)-1H-pyrimidin-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-4,6-diketo-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1H-pyrimidin-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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)/p-1/b5-3+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZMLGMPFQURZYCS-HWKANZROSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.04639536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H8N3O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=NC2=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)/C=C/C=C/2\C(=O)NC(=NC2=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.04639536 21 0 0 0 2 2 0 0 1 -1