4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid

C7H3F3N2O6 — CID 134679265

IUPAC4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H3F3N2O6/c8-7(9,10)18-2-1-11-5(13)3(6(14)15)4(2)12(16)17/h1H,(H,11,13)(H,14,15)
InChIKeyLWIVDXWMLQDXAS-UHFFFAOYSA-N
MW268.10 g/mol
LogP0.88
Rot. Bonds3

About 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid

4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (PubChem CID 134679265) has the molecular formula C7H3F3N2O6 and a molecular weight of 268.10 g/mol. Its IUPAC name is 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
PubChem CID134679265
Molecular FormulaC7H3F3N2O6
Molecular Weight268.10 g/mol
Exact Mass267.99
IUPAC Name4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c([N+](=O)[O-])c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H3F3N2O6/c8-7(9,10)18-2-1-11-5(13)3(6(14)15)4(2)12(16)17/h1H,(H,11,13)(H,14,15)
InChIKeyLWIVDXWMLQDXAS-UHFFFAOYSA-N
XLogP0.88
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-iodo-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 130111539
4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134662109
3-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118833058
5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134680634
4-fluoro-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118799511
6-iodo-3-nitro-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134679606
methyl 4-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134667066
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134662680
3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666490
3-iodo-6-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134664731

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (CID 134679265) is 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is O=C(O)c1c([N+](=O)[O-])c(OC(F)(F)F)c[nH]c1=O.
What is the InChIKey of 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The InChIKey is LWIVDXWMLQDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O6/c8-7(9,10)18-2-1-11-5(13)3(6(14)15)4(2)12(16)17/h1H,(H,11,13)(H,14,15).
What are the key properties of 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid has a molecular weight of 268.10 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 134679265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).