(4-acetylphenyl)boronic acid

C8H9BO3 — CID 3702122

IUPAC(4-acetylphenyl)boronic acid
SMILESCC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3
InChIKeyOBQRODBYVNIZJU-UHFFFAOYSA-N
MW163.97 g/mol
LogP-0.43
Rot. Bonds2

About (4-acetylphenyl)boronic acid

(4-acetylphenyl)boronic acid (PubChem CID 3702122) has the molecular formula C8H9BO3 and a molecular weight of 163.97 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid.

Molecular Properties

Compound Name(4-acetylphenyl)boronic acid
PubChem CID3702122
Molecular FormulaC8H9BO3
Molecular Weight163.97 g/mol
Exact Mass164.06
IUPAC Name(4-acetylphenyl)boronic acid
SMILESCC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3
InChIKeyOBQRODBYVNIZJU-UHFFFAOYSA-N
XLogP-0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.97
LogP ≤ 5-0.43
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 (4-acetylphenyl)boronic acid?
The IUPAC name of (4-acetylphenyl)boronic acid (CID 3702122) is (4-acetylphenyl)boronic acid.
What is the SMILES notation for (4-acetylphenyl)boronic acid?
The canonical SMILES for (4-acetylphenyl)boronic acid is CC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-acetylphenyl)boronic acid?
The InChIKey is OBQRODBYVNIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3.
What are the key properties of (4-acetylphenyl)boronic acid?
(4-acetylphenyl)boronic acid has a molecular weight of 163.97 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid is sourced from PubChem (CID 3702122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).