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

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 Name: 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
• Molecular Formula: C20H16F3N3O7
• Molecular Weight: 467.36 g/mol
• Exact Mass: 467.09
• IUPAC Name: ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n(C)c1-c1ccc[n+]([O-])c1C(F)(F)F
• InChI: 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
• InChIKey: ZGPVZSVCUBQMJD-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 141.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

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).