methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate

C8H5F3N2O6 — CID 134660216

IUPACmethyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H5F3N2O6/c1-18-7(15)3-2-4(14)5(19-8(9,10)11)6(12-3)13(16)17/h2H,1H3,(H,12,14)
InChIKeyWQAFPJYCMXTCCE-UHFFFAOYSA-N
MW282.13 g/mol
LogP0.97
Rot. Bonds3

About methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate

methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate (PubChem CID 134660216) has the molecular formula C8H5F3N2O6 and a molecular weight of 282.13 g/mol. Its IUPAC name is methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
PubChem CID134660216
Molecular FormulaC8H5F3N2O6
Molecular Weight282.13 g/mol
Exact Mass282.01
IUPAC Namemethyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H5F3N2O6/c1-18-7(15)3-2-4(14)5(19-8(9,10)11)6(12-3)13(16)17/h2H,1H3,(H,12,14)
InChIKeyWQAFPJYCMXTCCE-UHFFFAOYSA-N
XLogP0.97
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 50.97
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

6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134661463
methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 134678369
methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134681374
methyl 4-methyl-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682984
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-sulfonyl chloride
CID 134662841
methyl 3-hydroxy-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134667582
2-(bromomethyl)-6-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118810096
methyl 2-[6-(fluoromethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134662054
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864

Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate (CID 134660216) is methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate is COC(=O)c1cc(=O)c(OC(F)(F)F)c([N+](=O)[O-])[nH]1.
What is the InChIKey of methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The InChIKey is WQAFPJYCMXTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O6/c1-18-7(15)3-2-4(14)5(19-8(9,10)11)6(12-3)13(16)17/h2H,1H3,(H,12,14).
What are the key properties of methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate has a molecular weight of 282.13 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 134660216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).