(4-acetyl-2,3-dimethylphenyl)boronic acid

C10H13BO3 — CID 164970177

IUPAC(4-acetyl-2,3-dimethylphenyl)boronic acid
SMILESCC(=O)c1ccc(B(O)O)c(C)c1C
InChIInChI=1S/C10H13BO3/c1-6-7(2)10(11(13)14)5-4-9(6)8(3)12/h4-5,13-14H,1-3H3
InChIKeyOWPQLQQTXMDTKC-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.19
Rot. Bonds2

About (4-acetyl-2,3-dimethylphenyl)boronic acid

(4-acetyl-2,3-dimethylphenyl)boronic acid (PubChem CID 164970177) has the molecular formula C10H13BO3 and a molecular weight of 192.02 g/mol. Its IUPAC name is (4-acetyl-2,3-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name(4-acetyl-2,3-dimethylphenyl)boronic acid
PubChem CID164970177
Molecular FormulaC10H13BO3
Molecular Weight192.02 g/mol
Exact Mass192.10
IUPAC Name(4-acetyl-2,3-dimethylphenyl)boronic acid
SMILESCC(=O)c1ccc(B(O)O)c(C)c1C
InChIInChI=1S/C10H13BO3/c1-6-7(2)10(11(13)14)5-4-9(6)8(3)12/h4-5,13-14H,1-3H3
InChIKeyOWPQLQQTXMDTKC-UHFFFAOYSA-N
XLogP0.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.19
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-acetyl-2,3-dimethylphenyl)boronic acid?
The IUPAC name of (4-acetyl-2,3-dimethylphenyl)boronic acid (CID 164970177) is (4-acetyl-2,3-dimethylphenyl)boronic acid.
What is the SMILES notation for (4-acetyl-2,3-dimethylphenyl)boronic acid?
The canonical SMILES for (4-acetyl-2,3-dimethylphenyl)boronic acid is CC(=O)c1ccc(B(O)O)c(C)c1C.
What is the InChIKey of (4-acetyl-2,3-dimethylphenyl)boronic acid?
The InChIKey is OWPQLQQTXMDTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO3/c1-6-7(2)10(11(13)14)5-4-9(6)8(3)12/h4-5,13-14H,1-3H3.
What are the key properties of (4-acetyl-2,3-dimethylphenyl)boronic acid?
(4-acetyl-2,3-dimethylphenyl)boronic acid has a molecular weight of 192.02 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2,3-dimethylphenyl)boronic acid is sourced from PubChem (CID 164970177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).