5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid

C10H9BrO5 — CID 67529429

IUPAC5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
SMILESCOc1cc(CC(=O)O)c(Br)cc1C(=O)O
InChIInChI=1S/C10H9BrO5/c1-16-8-2-5(3-9(12)13)7(11)4-6(8)10(14)15/h2,4H,3H2,1H3,(H,12,13)(H,14,15)
InChIKeyQOEPPTQMJRSTNE-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.78
Rot. Bonds4

About 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid

5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid (PubChem CID 67529429) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
PubChem CID67529429
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
SMILESCOc1cc(CC(=O)O)c(Br)cc1C(=O)O
InChIInChI=1S/C10H9BrO5/c1-16-8-2-5(3-9(12)13)7(11)4-6(8)10(14)15/h2,4H,3H2,1H3,(H,12,13)(H,14,15)
InChIKeyQOEPPTQMJRSTNE-UHFFFAOYSA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
4-bromo-5-ethylphthalic acid
CID 91027917
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
4-hydroxy-5-(3-hydroxypropyl)-2-methoxybenzoic acid
CID 117325025
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
CID 10833560
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid?
The IUPAC name of 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid (CID 67529429) is 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid is COc1cc(CC(=O)O)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid?
The InChIKey is QOEPPTQMJRSTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO5/c1-16-8-2-5(3-9(12)13)7(11)4-6(8)10(14)15/h2,4H,3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid?
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid has a molecular weight of 289.08 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid is sourced from PubChem (CID 67529429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).