4-(2-bromoacetyl)-3-hydroxybenzoic acid

C9H7BrO4 — CID 91882570

IUPAC4-(2-bromoacetyl)-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(=O)CBr)c(O)c1
InChIInChI=1S/C9H7BrO4/c10-4-8(12)6-2-1-5(9(13)14)3-7(6)11/h1-3,11H,4H2,(H,13,14)
InChIKeyAKVAREFCPKSPAS-UHFFFAOYSA-N
MW259.06 g/mol
LogP1.67
Rot. Bonds3

About 4-(2-bromoacetyl)-3-hydroxybenzoic acid

4-(2-bromoacetyl)-3-hydroxybenzoic acid (PubChem CID 91882570) has the molecular formula C9H7BrO4 and a molecular weight of 259.06 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2-bromoacetyl)-3-hydroxybenzoic acid
PubChem CID91882570
Molecular FormulaC9H7BrO4
Molecular Weight259.06 g/mol
Exact Mass257.95
IUPAC Name4-(2-bromoacetyl)-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(=O)CBr)c(O)c1
InChIInChI=1S/C9H7BrO4/c10-4-8(12)6-2-1-5(9(13)14)3-7(6)11/h1-3,11H,4H2,(H,13,14)
InChIKeyAKVAREFCPKSPAS-UHFFFAOYSA-N
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-bromo-2-hydroxyphenyl)ethanone
CID 91882526
4-carbonochloridoyl-3-hydroxybenzoic acid
CID 21397011
4-(2-bromoacetyl)benzoic acid
CID 2756836
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
5-bromo-2-(2-bromoacetyl)benzoic acid
CID 91882524
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone
CID 158854512
2-bromo-1-(2-hydroxy-4,5-dimethylphenyl)ethanone
CID 53441682
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2-bromoacetyl)-3-hydroxybenzoic acid (CID 91882570) is 4-(2-bromoacetyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2-bromoacetyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2-bromoacetyl)-3-hydroxybenzoic acid is O=C(O)c1ccc(C(=O)CBr)c(O)c1.
What is the InChIKey of 4-(2-bromoacetyl)-3-hydroxybenzoic acid?
The InChIKey is AKVAREFCPKSPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-4-8(12)6-2-1-5(9(13)14)3-7(6)11/h1-3,11H,4H2,(H,13,14).
What are the key properties of 4-(2-bromoacetyl)-3-hydroxybenzoic acid?
4-(2-bromoacetyl)-3-hydroxybenzoic acid has a molecular weight of 259.06 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 91882570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).