6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole

C11H7BBrClO2S — CID 140829383

IUPAC6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3sccc3Br)cc21
InChIInChI=1S/C11H7BBrClO2S/c13-9-1-2-17-11(9)7-4-8-6(3-10(7)14)5-16-12(8)15/h1-4,15H,5H2
InChIKeyLWASXOFOIJHUAM-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.05
Rot. Bonds1

About 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole

6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 140829383) has the molecular formula C11H7BBrClO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID140829383
Molecular FormulaC11H7BBrClO2S
Molecular Weight329.41 g/mol
Exact Mass327.91
IUPAC Name6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3sccc3Br)cc21
InChIInChI=1S/C11H7BBrClO2S/c13-9-1-2-17-11(9)7-4-8-6(3-10(7)14)5-16-12(8)15/h1-4,15H,5H2
InChIKeyLWASXOFOIJHUAM-UHFFFAOYSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.05
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 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole (CID 140829383) is 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(Cl)c(-c3sccc3Br)cc21.
What is the InChIKey of 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is LWASXOFOIJHUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BBrClO2S/c13-9-1-2-17-11(9)7-4-8-6(3-10(7)14)5-16-12(8)15/h1-4,15H,5H2.
What are the key properties of 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 329.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).