3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine

C12H8BCl2NO2 — CID 140829405

IUPAC3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3ccncc3Cl)cc21
InChIInChI=1S/C12H8BCl2NO2/c14-11-3-7-6-18-13(17)10(7)4-9(11)8-1-2-16-5-12(8)15/h1-5,17H,6H2
InChIKeyIRVQDMKQPHHYDX-UHFFFAOYSA-N
MW279.92 g/mol
LogP2.27
Rot. Bonds1

About 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine

3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (PubChem CID 140829405) has the molecular formula C12H8BCl2NO2 and a molecular weight of 279.92 g/mol. Its IUPAC name is 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.

Molecular Properties

Compound Name3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
PubChem CID140829405
Molecular FormulaC12H8BCl2NO2
Molecular Weight279.92 g/mol
Exact Mass279.00
IUPAC Name3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3ccncc3Cl)cc21
InChIInChI=1S/C12H8BCl2NO2/c14-11-3-7-6-18-13(17)10(7)4-9(11)8-1-2-16-5-12(8)15/h1-5,17H,6H2
InChIKeyIRVQDMKQPHHYDX-UHFFFAOYSA-N
XLogP2.27
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The IUPAC name of 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (CID 140829405) is 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.
What is the SMILES notation for 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The canonical SMILES for 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is OB1OCc2cc(Cl)c(-c3ccncc3Cl)cc21.
What is the InChIKey of 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The InChIKey is IRVQDMKQPHHYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BCl2NO2/c14-11-3-7-6-18-13(17)10(7)4-9(11)8-1-2-16-5-12(8)15/h1-5,17H,6H2.
What are the key properties of 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine has a molecular weight of 279.92 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is sourced from PubChem (CID 140829405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).