C80H97B2Br4F9N14O22V2-2 — CID 161064342
3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) (PubChem CID 161064342) has the molecular formula C80H97B2Br4F9N14O22V2-2 and a molecular weight of 2220.84 g/mol. Its IUPAC name is 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium).
| Compound Name | 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) |
|---|---|
| PubChem CID | 161064342 |
| Molecular Formula | C80H97B2Br4F9N14O22V2-2 |
| Molecular Weight | 2220.84 g/mol |
| Exact Mass | 2216.26 |
| IUPAC Name | 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) |
| SMILES | C.C.C.C.CCOC(C)(OCC)OCC.Cc1nc2c(=O)[nH]cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(-c3cnn(C)c3)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1c(O)c(Br)c[nH]c1=O.O=c1[nH]cc(Br)c(O)c1[N+](=O)[O-].OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-].[CH3-].[V].[V] |
| InChI | InChI=1S/C18H13F3N4O3.C14H8BrF3N2O3.C10H17BN2O2.C8H18O3.C7H6BF3O3.C7H5BrN2O2.C5H3BrN2O4.C5H5BrN2O2.4CH4.2CH3.2V/c1-10-23-15-16(27-10)14(11-7-22-24(2)8-11)9-25(17(15)26)12-3-5-13(6-4-12)28-18(19,20)21;1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-5-9-8(4,10-6-2)11-7-3;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-3-10-5-6(12-3)4(8)2-9-7(5)11;6-2-1-7-5(10)3(4(2)9)8(11)12;6-2-1-8-5(10)3(7)4(2)9;;;;;;;;/h3-9H,1-2H3;2-6H,1H3;6-7H,1-5H3;5-7H2,1-4H3;1-4,12-13H;2H,1H3,(H,9,11);1H,(H2,7,9,10);1H,7H2,(H2,8,9,10);4*1H4;2*1H3;;/q;;;;;;;;;;;;2*-1;; |
| InChIKey | METLGOHVFOKYEB-UHFFFAOYSA-N |
| XLogP | 16.49 |
| TPSA | 480.23 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 133 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2220.84 |
| LogP ≤ 5 | 16.49 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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