4-bromo-6-oxo-1H-pyridine-3-carboxylic acid

C6H4BrNO3 — CID 57345863

IUPAC4-bromo-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)cc1Br
InChIInChI=1S/C6H4BrNO3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
InChIKeyLOXKNBSOLALQFL-UHFFFAOYSA-N
MW218.01 g/mol
LogP0.84
Rot. Bonds1

About 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid

4-bromo-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 57345863) has the molecular formula C6H4BrNO3 and a molecular weight of 218.01 g/mol. Its IUPAC name is 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID57345863
Molecular FormulaC6H4BrNO3
Molecular Weight218.01 g/mol
Exact Mass216.94
IUPAC Name4-bromo-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)cc1Br
InChIInChI=1S/C6H4BrNO3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
InChIKeyLOXKNBSOLALQFL-UHFFFAOYSA-N
XLogP0.84
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid (CID 57345863) is 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c[nH]c(=O)cc1Br.
What is the InChIKey of 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is LOXKNBSOLALQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
4-bromo-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 218.01 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 57345863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).