2,3,6-trichlorobenzoic acid

C7H3Cl3O2 — CID 5759

IUPAC2,3,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKeyXZIDTOHMJBOSOX-UHFFFAOYSA-N
MW225.46 g/mol
LogP3.35
Rot. Bonds1

About 2,3,6-trichlorobenzoic acid

2,3,6-trichlorobenzoic acid (PubChem CID 5759) has the molecular formula C7H3Cl3O2 and a molecular weight of 225.46 g/mol. Its IUPAC name is 2,3,6-trichlorobenzoic acid.

Molecular Properties

Compound Name2,3,6-trichlorobenzoic acid
PubChem CID5759
Molecular FormulaC7H3Cl3O2
Molecular Weight225.46 g/mol
Exact Mass223.92
IUPAC Name2,3,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKeyXZIDTOHMJBOSOX-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,6-trichlorobenzoic 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 2,3,6-trichlorobenzoic acid?
The IUPAC name of 2,3,6-trichlorobenzoic acid (CID 5759) is 2,3,6-trichlorobenzoic acid.
What is the SMILES notation for 2,3,6-trichlorobenzoic acid?
The canonical SMILES for 2,3,6-trichlorobenzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichlorobenzoic acid?
The InChIKey is XZIDTOHMJBOSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2,3,6-trichlorobenzoic acid?
2,3,6-trichlorobenzoic acid has a molecular weight of 225.46 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichlorobenzoic acid is sourced from PubChem (CID 5759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).