methyl 2,3,6-trichlorobenzoate

C8H5Cl3O2 — CID 610661

IUPACmethyl 2,3,6-trichlorobenzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,1H3
InChIKeyOAWDHDKEHFFNQQ-UHFFFAOYSA-N
MW239.48 g/mol
LogP3.43
Rot. Bonds1

About methyl 2,3,6-trichlorobenzoate

methyl 2,3,6-trichlorobenzoate (PubChem CID 610661) has the molecular formula C8H5Cl3O2 and a molecular weight of 239.48 g/mol. Its IUPAC name is methyl 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Namemethyl 2,3,6-trichlorobenzoate
PubChem CID610661
Molecular FormulaC8H5Cl3O2
Molecular Weight239.48 g/mol
Exact Mass237.94
IUPAC Namemethyl 2,3,6-trichlorobenzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,1H3
InChIKeyOAWDHDKEHFFNQQ-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,3,6-trichlorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

Dacthal
CID 2943
2,3,6-Trichlorobenzoic acid
CID 5759
2,3-Dichlorobenzoic acid
CID 5765
Methyl 2,5-dichlorobenzoate
CID 17947
Methyl 2-chlorobenzoate
CID 11895
2,4,5-Trichlorobenzoic acid
CID 5786
2,3,5-Trichlorobenzoic acid
CID 66121
Chlorthal-monomethyl
CID 13455
Methyl 3-chlorobenzoate
CID 17946
2,3,5,6-Tetrachlorobenzoic acid
CID 5762
2,3,4,5-Tetrachlorobenzoic Acid
CID 5782
Methyl 3,5-dichlorobenzoate
CID 76192

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-trichlorobenzoate?
The IUPAC name of methyl 2,3,6-trichlorobenzoate (CID 610661) is methyl 2,3,6-trichlorobenzoate.
What is the SMILES notation for methyl 2,3,6-trichlorobenzoate?
The canonical SMILES for methyl 2,3,6-trichlorobenzoate is COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of methyl 2,3,6-trichlorobenzoate?
The InChIKey is OAWDHDKEHFFNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,1H3.
What are the key properties of methyl 2,3,6-trichlorobenzoate?
methyl 2,3,6-trichlorobenzoate has a molecular weight of 239.48 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-trichlorobenzoate is sourced from PubChem (CID 610661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).