ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate

C9H7F3N2O6 — CID 134660258

IUPACethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(OC(F)(F)F)cc(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6/c1-2-19-8(16)6-7(14(17)18)4(15)3-5(13-6)20-9(10,11)12/h3H,2H2,1H3,(H,13,15)
InChIKeyVAJGKPYXCZGNTH-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.36
Rot. Bonds4

About ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate

ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate (PubChem CID 134660258) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
PubChem CID134660258
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Nameethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(OC(F)(F)F)cc(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O6/c1-2-19-8(16)6-7(14(17)18)4(15)3-5(13-6)20-9(10,11)12/h3H,2H2,1H3,(H,13,15)
InChIKeyVAJGKPYXCZGNTH-UHFFFAOYSA-N
XLogP1.36
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-nitro-2-oxo-6-(trifluoromethoxy)-1H-pyridin-4-yl]acetate
CID 134660296
ethyl 2-[5-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134665425
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134678407
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668250
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate (CID 134660258) is ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate is CCOC(=O)c1[nH]c(OC(F)(F)F)cc(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The InChIKey is VAJGKPYXCZGNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-2-19-8(16)6-7(14(17)18)4(15)3-5(13-6)20-9(10,11)12/h3H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 134660258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).