carboxyoxy(phenyl)borinic acid

C7H7BO4 — CID 67116908

IUPACcarboxyoxy(phenyl)borinic acid
SMILESO=C(O)OB(O)c1ccccc1
InChIInChI=1S/C7H7BO4/c9-7(10)12-8(11)6-4-2-1-3-5-6/h1-5,11H,(H,9,10)
InChIKeyMGYHMYPVWYPEQZ-UHFFFAOYSA-N
MW165.94 g/mol
LogP0.07
Rot. Bonds2

About carboxyoxy(phenyl)borinic acid

carboxyoxy(phenyl)borinic acid (PubChem CID 67116908) has the molecular formula C7H7BO4 and a molecular weight of 165.94 g/mol. Its IUPAC name is carboxyoxy(phenyl)borinic acid.

Molecular Properties

Compound Namecarboxyoxy(phenyl)borinic acid
PubChem CID67116908
Molecular FormulaC7H7BO4
Molecular Weight165.94 g/mol
Exact Mass166.04
IUPAC Namecarboxyoxy(phenyl)borinic acid
SMILESO=C(O)OB(O)c1ccccc1
InChIInChI=1S/C7H7BO4/c9-7(10)12-8(11)6-4-2-1-3-5-6/h1-5,11H,(H,9,10)
InChIKeyMGYHMYPVWYPEQZ-UHFFFAOYSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.94
LogP ≤ 50.07
H-Bond Donors ≤ 52
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 carboxyoxy(phenyl)borinic acid?
The IUPAC name of carboxyoxy(phenyl)borinic acid (CID 67116908) is carboxyoxy(phenyl)borinic acid.
What is the SMILES notation for carboxyoxy(phenyl)borinic acid?
The canonical SMILES for carboxyoxy(phenyl)borinic acid is O=C(O)OB(O)c1ccccc1.
What is the InChIKey of carboxyoxy(phenyl)borinic acid?
The InChIKey is MGYHMYPVWYPEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4/c9-7(10)12-8(11)6-4-2-1-3-5-6/h1-5,11H,(H,9,10).
What are the key properties of carboxyoxy(phenyl)borinic acid?
carboxyoxy(phenyl)borinic acid has a molecular weight of 165.94 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxy(phenyl)borinic acid is sourced from PubChem (CID 67116908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).