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

C13H10BNO5 — CID 122178897

IUPAC5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C13H10BNO5/c16-13(17)12-4-3-10(6-15-12)20-9-2-1-8-7-19-14(18)11(8)5-9/h1-6,18H,7H2,(H,16,17)
InChIKeyIOCWAWLPMVEUKG-UHFFFAOYSA-N
MW271.04 g/mol
LogP0.79
Rot. Bonds3

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

5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid (PubChem CID 122178897) has the molecular formula C13H10BNO5 and a molecular weight of 271.04 g/mol. Its IUPAC name is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid
PubChem CID122178897
Molecular FormulaC13H10BNO5
Molecular Weight271.04 g/mol
Exact Mass271.07
IUPAC Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C13H10BNO5/c16-13(17)12-4-3-10(6-15-12)20-9-2-1-8-7-19-14(18)11(8)5-9/h1-6,18H,7H2,(H,16,17)
InChIKeyIOCWAWLPMVEUKG-UHFFFAOYSA-N
XLogP0.79
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid (CID 122178897) is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid is O=C(O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid?
The InChIKey is IOCWAWLPMVEUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BNO5/c16-13(17)12-4-3-10(6-15-12)20-9-2-1-8-7-19-14(18)11(8)5-9/h1-6,18H,7H2,(H,16,17).
What are the key properties of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid?
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid has a molecular weight of 271.04 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 122178897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).