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

C12H9BClNO2 — CID 140829443

IUPAC4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3ccncc3)cc21
InChIInChI=1S/C12H9BClNO2/c14-12-5-9-7-17-13(16)11(9)6-10(12)8-1-3-15-4-2-8/h1-6,16H,7H2
InChIKeyYTHUPEAJZFAUIM-UHFFFAOYSA-N
MW245.47 g/mol
LogP1.62
Rot. Bonds1

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

4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (PubChem CID 140829443) has the molecular formula C12H9BClNO2 and a molecular weight of 245.47 g/mol. Its IUPAC name is 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.

Molecular Properties

Compound Name4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
PubChem CID140829443
Molecular FormulaC12H9BClNO2
Molecular Weight245.47 g/mol
Exact Mass245.04
IUPAC Name4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine
SMILESOB1OCc2cc(Cl)c(-c3ccncc3)cc21
InChIInChI=1S/C12H9BClNO2/c14-12-5-9-7-17-13(16)11(9)6-10(12)8-1-3-15-4-2-8/h1-6,16H,7H2
InChIKeyYTHUPEAJZFAUIM-UHFFFAOYSA-N
XLogP1.62
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.47
LogP ≤ 51.62
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 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The IUPAC name of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine (CID 140829443) is 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine.
What is the SMILES notation for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The canonical SMILES for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is OB1OCc2cc(Cl)c(-c3ccncc3)cc21.
What is the InChIKey of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
The InChIKey is YTHUPEAJZFAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BClNO2/c14-12-5-9-7-17-13(16)11(9)6-10(12)8-1-3-15-4-2-8/h1-6,16H,7H2.
What are the key properties of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine?
4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine has a molecular weight of 245.47 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyridine is sourced from PubChem (CID 140829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).