(4-formylphenyl)boronic acid

C7H7BO3 — CID 591073

IUPAC(4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
InChIKeyVXWBQOJISHAKKM-UHFFFAOYSA-N
MW149.94 g/mol
LogP-0.82
Rot. Bonds2

About (4-formylphenyl)boronic acid

(4-formylphenyl)boronic acid (PubChem CID 591073) has the molecular formula C7H7BO3 and a molecular weight of 149.94 g/mol. Its IUPAC name is (4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(4-formylphenyl)boronic acid
PubChem CID591073
Molecular FormulaC7H7BO3
Molecular Weight149.94 g/mol
Exact Mass150.05
IUPAC Name(4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
InChIKeyVXWBQOJISHAKKM-UHFFFAOYSA-N
XLogP-0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.94
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl)boronic acid?
The IUPAC name of (4-formylphenyl)boronic acid (CID 591073) is (4-formylphenyl)boronic acid.
What is the SMILES notation for (4-formylphenyl)boronic acid?
The canonical SMILES for (4-formylphenyl)boronic acid is O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of (4-formylphenyl)boronic acid?
The InChIKey is VXWBQOJISHAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H.
What are the key properties of (4-formylphenyl)boronic acid?
(4-formylphenyl)boronic acid has a molecular weight of 149.94 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl)boronic acid is sourced from PubChem (CID 591073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).