4-(bromomethyl)-3-(carboxymethyl)benzoic acid

C10H9BrO4 — CID 91883839

IUPAC4-(bromomethyl)-3-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1cc(C(=O)O)ccc1CBr
InChIInChI=1S/C10H9BrO4/c11-5-7-2-1-6(10(14)15)3-8(7)4-9(12)13/h1-3H,4-5H2,(H,12,13)(H,14,15)
InChIKeyGATYWQHTRJNYAP-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.91
Rot. Bonds4

About 4-(bromomethyl)-3-(carboxymethyl)benzoic acid

4-(bromomethyl)-3-(carboxymethyl)benzoic acid (PubChem CID 91883839) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-3-(carboxymethyl)benzoic acid
PubChem CID91883839
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name4-(bromomethyl)-3-(carboxymethyl)benzoic acid
SMILESO=C(O)Cc1cc(C(=O)O)ccc1CBr
InChIInChI=1S/C10H9BrO4/c11-5-7-2-1-6(10(14)15)3-8(7)4-9(12)13/h1-3H,4-5H2,(H,12,13)(H,14,15)
InChIKeyGATYWQHTRJNYAP-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
4-(bromomethyl)-3-cyclopropyloxybenzoic acid
CID 122501354
4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
CID 175420904
3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid
CID 13400039
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 141292284
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(carboxymethyl)benzoic acid?
The IUPAC name of 4-(bromomethyl)-3-(carboxymethyl)benzoic acid (CID 91883839) is 4-(bromomethyl)-3-(carboxymethyl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)-3-(carboxymethyl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)-3-(carboxymethyl)benzoic acid is O=C(O)Cc1cc(C(=O)O)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-3-(carboxymethyl)benzoic acid?
The InChIKey is GATYWQHTRJNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-5-7-2-1-6(10(14)15)3-8(7)4-9(12)13/h1-3H,4-5H2,(H,12,13)(H,14,15).
What are the key properties of 4-(bromomethyl)-3-(carboxymethyl)benzoic acid?
4-(bromomethyl)-3-(carboxymethyl)benzoic acid has a molecular weight of 273.08 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(carboxymethyl)benzoic acid is sourced from PubChem (CID 91883839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).