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

C8H5BrF3NO4 — CID 134666729

IUPAC5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1c(CBr)c[nH]c(=O)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-2-13-6(14)5(4(3)7(15)16)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyKQCNZDGAUVJEGV-UHFFFAOYSA-N
MW316.03 g/mol
LogP1.87
Rot. Bonds3

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

5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid (PubChem CID 134666729) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
PubChem CID134666729
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1c(CBr)c[nH]c(=O)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-2-13-6(14)5(4(3)7(15)16)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyKQCNZDGAUVJEGV-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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Related Compounds

4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134662109
2-[4-methoxy-6-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134665312
4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111918
4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134680867
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
ethyl 5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylate
CID 134665731
5-(bromomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672296
5-(bromomethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134680416
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
4-iodo-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 130111539
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid (CID 134666729) is 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid is O=C(O)c1c(CBr)c[nH]c(=O)c1OC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The InChIKey is KQCNZDGAUVJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-1-3-2-13-6(14)5(4(3)7(15)16)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16).
What are the key properties of 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-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 5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 134666729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).