2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine

C12H9BINO3 — CID 143895389

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine
SMILESOB1OCc2ccc(Oc3ccc(I)cn3)cc21
InChIInChI=1S/C12H9BINO3/c14-9-2-4-12(15-6-9)18-10-3-1-8-7-17-13(16)11(8)5-10/h1-6,16H,7H2
InChIKeyGEMBAHZLENADER-UHFFFAOYSA-N
MW352.92 g/mol
LogP1.70
Rot. Bonds2

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine (PubChem CID 143895389) has the molecular formula C12H9BINO3 and a molecular weight of 352.92 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine
PubChem CID143895389
Molecular FormulaC12H9BINO3
Molecular Weight352.92 g/mol
Exact Mass352.97
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine
SMILESOB1OCc2ccc(Oc3ccc(I)cn3)cc21
InChIInChI=1S/C12H9BINO3/c14-9-2-4-12(15-6-9)18-10-3-1-8-7-17-13(16)11(8)5-10/h1-6,16H,7H2
InChIKeyGEMBAHZLENADER-UHFFFAOYSA-N
XLogP1.70
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.92
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
CID 122178901
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
CID 170992544
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-methyl-1,3-thiazole
CID 143895381
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 122178913
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
CID 122178921
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride
CID 159082640
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine (CID 143895389) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine is OB1OCc2ccc(Oc3ccc(I)cn3)cc21.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine?
The InChIKey is GEMBAHZLENADER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BINO3/c14-9-2-4-12(15-6-9)18-10-3-1-8-7-17-13(16)11(8)5-10/h1-6,16H,7H2.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine?
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine has a molecular weight of 352.92 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine is sourced from PubChem (CID 143895389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).