4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid

C14H11BO5 — CID 25010450

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17)
InChIKeyBYVNFPQXJOQGEM-UHFFFAOYSA-N
MW270.05 g/mol
LogP1.39
Rot. Bonds3

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid (PubChem CID 25010450) has the molecular formula C14H11BO5 and a molecular weight of 270.05 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
PubChem CID25010450
Molecular FormulaC14H11BO5
Molecular Weight270.05 g/mol
Exact Mass270.07
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17)
InChIKeyBYVNFPQXJOQGEM-UHFFFAOYSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 51.39
H-Bond Donors ≤ 52
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 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid (CID 25010450) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The InChIKey is BYVNFPQXJOQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17).
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid has a molecular weight of 270.05 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 25010450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).