ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate

C20H16F3N3O7 — CID 67036895

IUPACethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n(C)c1-c1ccc[n+]([O-])c1C(F)(F)F
InChIInChI=1S/C20H16F3N3O7/c1-3-33-19(29)12-9-13(10-7-14(26(31)32)17(28)15(27)8-10)24(2)16(12)11-5-4-6-25(30)18(11)20(21,22)23/h4-9,27-28H,3H2,1-2H3
InChIKeyZGPVZSVCUBQMJD-UHFFFAOYSA-N
MW467.36 g/mol
LogP3.51
Rot. Bonds5

About ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate

ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate (PubChem CID 67036895) has the molecular formula C20H16F3N3O7 and a molecular weight of 467.36 g/mol. Its IUPAC name is ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
PubChem CID67036895
Molecular FormulaC20H16F3N3O7
Molecular Weight467.36 g/mol
Exact Mass467.09
IUPAC Nameethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n(C)c1-c1ccc[n+]([O-])c1C(F)(F)F
InChIInChI=1S/C20H16F3N3O7/c1-3-33-19(29)12-9-13(10-7-14(26(31)32)17(28)15(27)8-10)24(2)16(12)11-5-4-6-25(30)18(11)20(21,22)23/h4-9,27-28H,3H2,1-2H3
InChIKeyZGPVZSVCUBQMJD-UHFFFAOYSA-N
XLogP3.51
TPSA141.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-methyl-5-[6-methyl-1-oxido-2-phenyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
CID 67037045
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 143797422
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol
CID 141164025
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
CID 45047891
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 2-hydroxy-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633108

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate (CID 67036895) is ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n(C)c1-c1ccc[n+]([O-])c1C(F)(F)F.
What is the InChIKey of ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate?
The InChIKey is ZGPVZSVCUBQMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O7/c1-3-33-19(29)12-9-13(10-7-14(26(31)32)17(28)15(27)8-10)24(2)16(12)11-5-4-6-25(30)18(11)20(21,22)23/h4-9,27-28H,3H2,1-2H3.
What are the key properties of ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate?
ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate has a molecular weight of 467.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 67036895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).