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

C6H4BrNO3 — CID 119010180

IUPAC2-bromo-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Br
InChIInChI=1S/C6H4BrNO3/c7-5-3(6(10)11)1-2-4(9)8-5/h1-2H,(H,8,9)(H,10,11)
InChIKeyXDEFTPDCDRIZFL-UHFFFAOYSA-N
MW218.01 g/mol
LogP0.84
Rot. Bonds1

About 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid

2-bromo-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 119010180) has the molecular formula C6H4BrNO3 and a molecular weight of 218.01 g/mol. Its IUPAC name is 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID119010180
Molecular FormulaC6H4BrNO3
Molecular Weight218.01 g/mol
Exact Mass216.94
IUPAC Name2-bromo-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Br
InChIInChI=1S/C6H4BrNO3/c7-5-3(6(10)11)1-2-4(9)8-5/h1-2H,(H,8,9)(H,10,11)
InChIKeyXDEFTPDCDRIZFL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid (CID 119010180) is 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)[nH]c1Br.
What is the InChIKey of 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is XDEFTPDCDRIZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3/c7-5-3(6(10)11)1-2-4(9)8-5/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid?
2-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 2-bromo-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 119010180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).