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

C11H7BCl2N2O2 — CID 140829478

IUPAC2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine
SMILESOB1OCc2cc(Cl)c(-c3cncc(Cl)n3)cc21
InChIInChI=1S/C11H7BCl2N2O2/c13-9-1-6-5-18-12(17)8(6)2-7(9)10-3-15-4-11(14)16-10/h1-4,17H,5H2
InChIKeyCIZDGIMSVVLQEJ-UHFFFAOYSA-N
MW280.91 g/mol
LogP1.67
Rot. Bonds1

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

2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine (PubChem CID 140829478) has the molecular formula C11H7BCl2N2O2 and a molecular weight of 280.91 g/mol. Its IUPAC name is 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine.

Molecular Properties

Compound Name2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine
PubChem CID140829478
Molecular FormulaC11H7BCl2N2O2
Molecular Weight280.91 g/mol
Exact Mass280.00
IUPAC Name2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine
SMILESOB1OCc2cc(Cl)c(-c3cncc(Cl)n3)cc21
InChIInChI=1S/C11H7BCl2N2O2/c13-9-1-6-5-18-12(17)8(6)2-7(9)10-3-15-4-11(14)16-10/h1-4,17H,5H2
InChIKeyCIZDGIMSVVLQEJ-UHFFFAOYSA-N
XLogP1.67
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.91
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine?
The IUPAC name of 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine (CID 140829478) is 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine.
What is the SMILES notation for 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine?
The canonical SMILES for 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine is OB1OCc2cc(Cl)c(-c3cncc(Cl)n3)cc21.
What is the InChIKey of 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine?
The InChIKey is CIZDGIMSVVLQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BCl2N2O2/c13-9-1-6-5-18-12(17)8(6)2-7(9)10-3-15-4-11(14)16-10/h1-4,17H,5H2.
What are the key properties of 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine?
2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine has a molecular weight of 280.91 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrazine is sourced from PubChem (CID 140829478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).