3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid

C11H11BrO5 — CID 131881631

IUPAC3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
SMILESCOc1ccc(Br)c(CCC(=O)O)c1C(=O)O
InChIInChI=1S/C11H11BrO5/c1-17-8-4-3-7(12)6(2-5-9(13)14)10(8)11(15)16/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXHGKTUXNRIJGK-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.17
Rot. Bonds5

About 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid

3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid (PubChem CID 131881631) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
PubChem CID131881631
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
SMILESCOc1ccc(Br)c(CCC(=O)O)c1C(=O)O
InChIInChI=1S/C11H11BrO5/c1-17-8-4-3-7(12)6(2-5-9(13)14)10(8)11(15)16/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHXHGKTUXNRIJGK-UHFFFAOYSA-N
XLogP2.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid 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

2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039
6-bromo-3-methoxy-2-propoxybenzoic acid
CID 66528880
2-[3-bromo-2-(hydroxymethyl)-6-methoxyphenoxy]acetic acid
CID 97179050
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid?
The IUPAC name of 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid (CID 131881631) is 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid?
The canonical SMILES for 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid is COc1ccc(Br)c(CCC(=O)O)c1C(=O)O.
What is the InChIKey of 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid?
The InChIKey is HXHGKTUXNRIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-17-8-4-3-7(12)6(2-5-9(13)14)10(8)11(15)16/h3-4H,2,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid?
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid has a molecular weight of 303.11 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid is sourced from PubChem (CID 131881631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).