6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid

C6H4BrNO4 — CID 90702473

IUPAC6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(Br)cc(=O)c1O
InChIInChI=1S/C6H4BrNO4/c7-3-1-2(9)5(10)4(8-3)6(11)12/h1,10H,(H,8,9)(H,11,12)
InChIKeyPCMDXAXSHBWBAV-UHFFFAOYSA-N
MW234.00 g/mol
LogP0.54
Rot. Bonds1

About 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid

6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 90702473) has the molecular formula C6H4BrNO4 and a molecular weight of 234.00 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid
PubChem CID90702473
Molecular FormulaC6H4BrNO4
Molecular Weight234.00 g/mol
Exact Mass232.93
IUPAC Name6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(Br)cc(=O)c1O
InChIInChI=1S/C6H4BrNO4/c7-3-1-2(9)5(10)4(8-3)6(11)12/h1,10H,(H,8,9)(H,11,12)
InChIKeyPCMDXAXSHBWBAV-UHFFFAOYSA-N
XLogP0.54
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid (CID 90702473) is 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid is O=C(O)c1[nH]c(Br)cc(=O)c1O.
What is the InChIKey of 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is PCMDXAXSHBWBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO4/c7-3-1-2(9)5(10)4(8-3)6(11)12/h1,10H,(H,8,9)(H,11,12).
What are the key properties of 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid?
6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 234.00 g/mol, XLogP of 0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-4-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 90702473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).