(2-propan-2-ylphenyl)boronic acid

C9H13BO2 — CID 2773477

IUPAC(2-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccccc1B(O)O
InChIInChI=1S/C9H13BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7,11-12H,1-2H3
InChIKeyKTZUVUWIBZMHMC-UHFFFAOYSA-N
MW164.01 g/mol
LogP0.49
Rot. Bonds2

About (2-propan-2-ylphenyl)boronic acid

(2-propan-2-ylphenyl)boronic acid (PubChem CID 2773477) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is (2-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2-propan-2-ylphenyl)boronic acid
PubChem CID2773477
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name(2-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccccc1B(O)O
InChIInChI=1S/C9H13BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7,11-12H,1-2H3
InChIKeyKTZUVUWIBZMHMC-UHFFFAOYSA-N
XLogP0.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2-propan-2-ylphenyl)boronic acid?
The IUPAC name of (2-propan-2-ylphenyl)boronic acid (CID 2773477) is (2-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for (2-propan-2-ylphenyl)boronic acid?
The canonical SMILES for (2-propan-2-ylphenyl)boronic acid is CC(C)c1ccccc1B(O)O.
What is the InChIKey of (2-propan-2-ylphenyl)boronic acid?
The InChIKey is KTZUVUWIBZMHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7,11-12H,1-2H3.
What are the key properties of (2-propan-2-ylphenyl)boronic acid?
(2-propan-2-ylphenyl)boronic acid has a molecular weight of 164.01 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 2773477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).