3-bromo-2,6-dimethoxybenzoic acid

C9H9BrO4 — CID 2774744

IUPAC3-bromo-2,6-dimethoxybenzoic acid
SMILESCOc1ccc(Br)c(OC)c1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyCUQANLQRQJHIQE-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.16
Rot. Bonds3

About 3-bromo-2,6-dimethoxybenzoic acid

3-bromo-2,6-dimethoxybenzoic acid (PubChem CID 2774744) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-2,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-2,6-dimethoxybenzoic acid
PubChem CID2774744
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name3-bromo-2,6-dimethoxybenzoic acid
SMILESCOc1ccc(Br)c(OC)c1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyCUQANLQRQJHIQE-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethoxybenzoic acid?
The IUPAC name of 3-bromo-2,6-dimethoxybenzoic acid (CID 2774744) is 3-bromo-2,6-dimethoxybenzoic acid.
What is the SMILES notation for 3-bromo-2,6-dimethoxybenzoic acid?
The canonical SMILES for 3-bromo-2,6-dimethoxybenzoic acid is COc1ccc(Br)c(OC)c1C(=O)O.
What is the InChIKey of 3-bromo-2,6-dimethoxybenzoic acid?
The InChIKey is CUQANLQRQJHIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-bromo-2,6-dimethoxybenzoic acid?
3-bromo-2,6-dimethoxybenzoic acid has a molecular weight of 261.07 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethoxybenzoic acid is sourced from PubChem (CID 2774744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).