28558020 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 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 2 -1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 16 16 17 17 18 18 19 20 21 21 22 22 10 14 15 8 8 10 11 14 14 15 18 10 13 15 21 23 24 13 16 17 25 19 26 20 27 19 20 28 29 22 30 31 32 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 9 10 15 13 12 25 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 31 32 6.3301 9.7942 8.0622 2 2.866 8.0622 8.9282 2.866 7.1962 7.1962 8.0622 5.4641 6.3301 8.9282 8.0622 5.4641 4.5981 3.732 4.5981 3.732 8.9282 8.9282 7.4516 7.8501 6.3301 6.001 4.5981 4.5981 3.1951 9.4651 8.3913 9.4651 -0.25 -0.25 2.75 0.25 -1.25 -0.25 1.25 -0.25 1.25 0.25 -1.25 1.25 1.75 0.25 1.75 0.25 1.75 0.25 -0.25 1.25 -1.75 -2.75 -1.1423 -1.8326 2.37 -0.06 2.37 -0.87 1.56 -1.44 -3.06 -3.06 8 8 8 8 8 8 12 12 16 17 18 18 16 17 19 20 19 20 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 568 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E00040000000C08C1980431C083104000A902255277008200012002002988010864CA08202A88D99184200060860088C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-5-[(4-nitrophenyl)methylene]-4,6-dioxo-pyrimidin-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(4-nitrophenyl)methylidene]-4,6-dioxo-1-prop-2-enyl-2-pyrimidinolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-5-[(4-nitrophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(4-nitrophenyl)methylidene]-4,6-dioxo-1-prop-2-enylpyrimidin-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(4-nitrophenyl)methylidene]-4,6-bis(oxidanylidene)-1-prop-2-enyl-pyrimidin-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-4,6-diketo-5-(4-nitrobenzylidene)pyrimidin-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11N3O5/c1-2-7-16-13(19)11(12(18)15-14(16)20)8-9-3-5-10(6-4-9)17(21)22/h2-6,8H,1,7H2,(H,15,18,20)/p-1/b11-8- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FLHSHMFMLZHDRX-FLIBITNWSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.06204543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10N3O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N=C1[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)N=C1[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.06204543 22 0 0 0 1 1 0 0 1 -1