2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid

C6H6BrNO3 — CID 70439577

IUPAC2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1(O)Br
InChIInChI=1S/C6H6BrNO3/c7-6(11)4(5(9)10)2-1-3-8-6/h1-3,8,11H,(H,9,10)
InChIKeyYIKIKLFBQXBONL-UHFFFAOYSA-N
MW220.02 g/mol
LogP0.16
Rot. Bonds1

About 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid

2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid (PubChem CID 70439577) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid
PubChem CID70439577
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CNC1(O)Br
InChIInChI=1S/C6H6BrNO3/c7-6(11)4(5(9)10)2-1-3-8-6/h1-3,8,11H,(H,9,10)
InChIKeyYIKIKLFBQXBONL-UHFFFAOYSA-N
XLogP0.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid (CID 70439577) is 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CNC1(O)Br.
What is the InChIKey of 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid?
The InChIKey is YIKIKLFBQXBONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c7-6(11)4(5(9)10)2-1-3-8-6/h1-3,8,11H,(H,9,10).
What are the key properties of 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid?
2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid has a molecular weight of 220.02 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-hydroxy-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70439577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).