(3,4,5-trimethylphenoxy)boronic acid

C9H13BO3 — CID 22237826

IUPAC(3,4,5-trimethylphenoxy)boronic acid
SMILESCc1cc(OB(O)O)cc(C)c1C
InChIInChI=1S/C9H13BO3/c1-6-4-9(13-10(11)12)5-7(2)8(6)3/h4-5,11-12H,1-3H3
InChIKeyNJPGJTTWDUOSIY-UHFFFAOYSA-N
MW180.01 g/mol
LogP0.96
Rot. Bonds2

About (3,4,5-trimethylphenoxy)boronic acid

(3,4,5-trimethylphenoxy)boronic acid (PubChem CID 22237826) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (3,4,5-trimethylphenoxy)boronic acid.

Molecular Properties

Compound Name(3,4,5-trimethylphenoxy)boronic acid
PubChem CID22237826
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(3,4,5-trimethylphenoxy)boronic acid
SMILESCc1cc(OB(O)O)cc(C)c1C
InChIInChI=1S/C9H13BO3/c1-6-4-9(13-10(11)12)5-7(2)8(6)3/h4-5,11-12H,1-3H3
InChIKeyNJPGJTTWDUOSIY-UHFFFAOYSA-N
XLogP0.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.96
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 (3,4,5-trimethylphenoxy)boronic acid?
The IUPAC name of (3,4,5-trimethylphenoxy)boronic acid (CID 22237826) is (3,4,5-trimethylphenoxy)boronic acid.
What is the SMILES notation for (3,4,5-trimethylphenoxy)boronic acid?
The canonical SMILES for (3,4,5-trimethylphenoxy)boronic acid is Cc1cc(OB(O)O)cc(C)c1C.
What is the InChIKey of (3,4,5-trimethylphenoxy)boronic acid?
The InChIKey is NJPGJTTWDUOSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-6-4-9(13-10(11)12)5-7(2)8(6)3/h4-5,11-12H,1-3H3.
What are the key properties of (3,4,5-trimethylphenoxy)boronic acid?
(3,4,5-trimethylphenoxy)boronic acid has a molecular weight of 180.01 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylphenoxy)boronic acid is sourced from PubChem (CID 22237826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).