3,6-dichloro-2-methoxybenzoic acid

C8H6Cl2O3 — CID 3030

IUPAC3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyIWEDIXLBFLAXBO-UHFFFAOYSA-N
MW221.04 g/mol
LogP2.70
Rot. Bonds2

About 3,6-dichloro-2-methoxybenzoic acid

3,6-dichloro-2-methoxybenzoic acid (PubChem CID 3030) has the molecular formula C8H6Cl2O3 and a molecular weight of 221.04 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid
PubChem CID3030
Molecular FormulaC8H6Cl2O3
Molecular Weight221.04 g/mol
Exact Mass219.97
IUPAC Name3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyIWEDIXLBFLAXBO-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid (CID 3030) is 3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is IWEDIXLBFLAXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid?
3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 221.04 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 3030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).