3-bromo-4-ethoxy-5-methoxybenzoic acid

C10H11BrO4 — CID 2424211

IUPAC3-bromo-4-ethoxy-5-methoxybenzoic acid
SMILESCCOc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C10H11BrO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVDKJPBQKOGGPIJ-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.55
Rot. Bonds4

About 3-bromo-4-ethoxy-5-methoxybenzoic acid

3-bromo-4-ethoxy-5-methoxybenzoic acid (PubChem CID 2424211) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxybenzoic acid
PubChem CID2424211
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name3-bromo-4-ethoxy-5-methoxybenzoic acid
SMILESCCOc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C10H11BrO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVDKJPBQKOGGPIJ-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxybenzoic acid?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxybenzoic acid (CID 2424211) is 3-bromo-4-ethoxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxybenzoic acid?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxybenzoic acid is CCOc1c(Br)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxybenzoic acid?
The InChIKey is VDKJPBQKOGGPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-bromo-4-ethoxy-5-methoxybenzoic acid?
3-bromo-4-ethoxy-5-methoxybenzoic acid has a molecular weight of 275.10 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxybenzoic acid is sourced from PubChem (CID 2424211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).