4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

C8H5BrF3NO4 — CID 118812913

IUPAC4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CBr)c(OC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)13-6(14)5(3)17-8(10,11)12/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyXKUHZICLHSOGTG-UHFFFAOYSA-N
MW316.03 g/mol
LogP1.87
Rot. Bonds3

About 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (PubChem CID 118812913) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
PubChem CID118812913
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CBr)c(OC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)13-6(14)5(3)17-8(10,11)12/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyXKUHZICLHSOGTG-UHFFFAOYSA-N
XLogP1.87
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (CID 118812913) is 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is O=C(O)c1cc(CBr)c(OC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The InChIKey is XKUHZICLHSOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-2-3-1-4(7(15)16)13-6(14)5(3)17-8(10,11)12/h1H,2H2,(H,13,14)(H,15,16).
What are the key properties of 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid has a molecular weight of 316.03 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 118812913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).