2-bromo-4,5-diethoxybenzoic acid

C11H13BrO4 — CID 972376

IUPAC2-bromo-4,5-diethoxybenzoic acid
SMILESCCOc1cc(Br)c(C(=O)O)cc1OCC
InChIInChI=1S/C11H13BrO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMJDBQVDFASCBOD-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.94
Rot. Bonds5

About 2-bromo-4,5-diethoxybenzoic acid

2-bromo-4,5-diethoxybenzoic acid (PubChem CID 972376) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-bromo-4,5-diethoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-4,5-diethoxybenzoic acid
PubChem CID972376
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-bromo-4,5-diethoxybenzoic acid
SMILESCCOc1cc(Br)c(C(=O)O)cc1OCC
InChIInChI=1S/C11H13BrO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMJDBQVDFASCBOD-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4,5-diethoxybenzoic 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-bromo-4,5-diethoxybenzoic acid?
The IUPAC name of 2-bromo-4,5-diethoxybenzoic acid (CID 972376) is 2-bromo-4,5-diethoxybenzoic acid.
What is the SMILES notation for 2-bromo-4,5-diethoxybenzoic acid?
The canonical SMILES for 2-bromo-4,5-diethoxybenzoic acid is CCOc1cc(Br)c(C(=O)O)cc1OCC.
What is the InChIKey of 2-bromo-4,5-diethoxybenzoic acid?
The InChIKey is MJDBQVDFASCBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-bromo-4,5-diethoxybenzoic acid?
2-bromo-4,5-diethoxybenzoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-diethoxybenzoic acid is sourced from PubChem (CID 972376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).