2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine

C12H8BClFNO2 — CID 140829435

IUPAC2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(F)c(-c3ccc(Cl)nc3)cc21
InChIInChI=1S/C12H8BClFNO2/c14-12-2-1-7(5-16-12)9-4-10-8(3-11(9)15)6-18-13(10)17/h1-5,17H,6H2
InChIKeyQZBWYNBRFZQOBE-UHFFFAOYSA-N
MW263.46 g/mol
LogP1.76
Rot. Bonds1

About 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine

2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (PubChem CID 140829435) has the molecular formula C12H8BClFNO2 and a molecular weight of 263.46 g/mol. Its IUPAC name is 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.

Molecular Properties

Compound Name2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
PubChem CID140829435
Molecular FormulaC12H8BClFNO2
Molecular Weight263.46 g/mol
Exact Mass263.03
IUPAC Name2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(F)c(-c3ccc(Cl)nc3)cc21
InChIInChI=1S/C12H8BClFNO2/c14-12-2-1-7(5-16-12)9-4-10-8(3-11(9)15)6-18-13(10)17/h1-5,17H,6H2
InChIKeyQZBWYNBRFZQOBE-UHFFFAOYSA-N
XLogP1.76
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The IUPAC name of 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (CID 140829435) is 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.
What is the SMILES notation for 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The canonical SMILES for 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is OB1OCc2cc(F)c(-c3ccc(Cl)nc3)cc21.
What is the InChIKey of 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The InChIKey is QZBWYNBRFZQOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClFNO2/c14-12-2-1-7(5-16-12)9-4-10-8(3-11(9)15)6-18-13(10)17/h1-5,17H,6H2.
What are the key properties of 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine has a molecular weight of 263.46 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is sourced from PubChem (CID 140829435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).