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

C8H5BrF3NO4 — CID 134662109

IUPAC4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-4(17-8(10,11)12)2-13-6(14)5(3)7(15)16/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyIBXMKYJWSDSDQO-UHFFFAOYSA-N
MW316.03 g/mol
LogP1.87
Rot. Bonds3

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

4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (PubChem CID 134662109) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
PubChem CID134662109
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(CBr)c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-4(17-8(10,11)12)2-13-6(14)5(3)7(15)16/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyIBXMKYJWSDSDQO-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

3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 134666722
4-iodo-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 130111539
3-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111899
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134679265
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
methyl 4-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134667066
4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111918
4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134680867
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (CID 134662109) is 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is O=C(O)c1c(CBr)c(OC(F)(F)F)c[nH]c1=O.
What is the InChIKey of 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The InChIKey is IBXMKYJWSDSDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-1-3-4(17-8(10,11)12)2-13-6(14)5(3)7(15)16/h2H,1H2,(H,13,14)(H,15,16).
What are the key properties of 4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-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)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 134662109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).