3-dimethylboranylbenzoic acid

C9H11BO2 — CID 70224444

IUPAC3-dimethylboranylbenzoic acid
SMILESCB(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11BO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyXZCTTZPXBICUPX-UHFFFAOYSA-N
MW162.00 g/mol
LogP1.35
Rot. Bonds2

About 3-dimethylboranylbenzoic acid

3-dimethylboranylbenzoic acid (PubChem CID 70224444) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol. Its IUPAC name is 3-dimethylboranylbenzoic acid.

Molecular Properties

Compound Name3-dimethylboranylbenzoic acid
PubChem CID70224444
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name3-dimethylboranylbenzoic acid
SMILESCB(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11BO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyXZCTTZPXBICUPX-UHFFFAOYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-dimethylboranylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-dimethylboranylbenzoic acid?
The IUPAC name of 3-dimethylboranylbenzoic acid (CID 70224444) is 3-dimethylboranylbenzoic acid.
What is the SMILES notation for 3-dimethylboranylbenzoic acid?
The canonical SMILES for 3-dimethylboranylbenzoic acid is CB(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-dimethylboranylbenzoic acid?
The InChIKey is XZCTTZPXBICUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 3-dimethylboranylbenzoic acid?
3-dimethylboranylbenzoic acid has a molecular weight of 162.00 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylboranylbenzoic acid is sourced from PubChem (CID 70224444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).