(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid

C5H5BClNO3 — CID 91882846

IUPAC(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid
SMILESO=c1cc(Cl)[nH]cc1B(O)O
InChIInChI=1S/C5H5BClNO3/c7-5-1-4(9)3(2-8-5)6(10)11/h1-2,10-11H,(H,8,9)
InChIKeyLHWSIMKJZITTKG-UHFFFAOYSA-N
MW173.36 g/mol
LogP-1.29
Rot. Bonds1

About (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid

(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid (PubChem CID 91882846) has the molecular formula C5H5BClNO3 and a molecular weight of 173.36 g/mol. Its IUPAC name is (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid.

Molecular Properties

Compound Name(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid
PubChem CID91882846
Molecular FormulaC5H5BClNO3
Molecular Weight173.36 g/mol
Exact Mass173.01
IUPAC Name(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid
SMILESO=c1cc(Cl)[nH]cc1B(O)O
InChIInChI=1S/C5H5BClNO3/c7-5-1-4(9)3(2-8-5)6(10)11/h1-2,10-11H,(H,8,9)
InChIKeyLHWSIMKJZITTKG-UHFFFAOYSA-N
XLogP-1.29
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.36
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid?
The IUPAC name of (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid (CID 91882846) is (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid.
What is the SMILES notation for (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid?
The canonical SMILES for (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid is O=c1cc(Cl)[nH]cc1B(O)O.
What is the InChIKey of (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid?
The InChIKey is LHWSIMKJZITTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BClNO3/c7-5-1-4(9)3(2-8-5)6(10)11/h1-2,10-11H,(H,8,9).
What are the key properties of (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid?
(6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid has a molecular weight of 173.36 g/mol, XLogP of -1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxo-1H-pyridin-3-yl)boronic acid is sourced from PubChem (CID 91882846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).