5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid

C11H8Br2O5 — CID 88727332

IUPAC5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
SMILESO=C(CBr)Oc1ccc(C(=O)CBr)cc1C(=O)O
InChIInChI=1S/C11H8Br2O5/c12-4-8(14)6-1-2-9(18-10(15)5-13)7(3-6)11(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeySDVGAGSLKLINGK-UHFFFAOYSA-N
MW379.99 g/mol
LogP2.26
Rot. Bonds5

About 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid

5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid (PubChem CID 88727332) has the molecular formula C11H8Br2O5 and a molecular weight of 379.99 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid.

Molecular Properties

Compound Name5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
PubChem CID88727332
Molecular FormulaC11H8Br2O5
Molecular Weight379.99 g/mol
Exact Mass377.87
IUPAC Name5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
SMILESO=C(CBr)Oc1ccc(C(=O)CBr)cc1C(=O)O
InChIInChI=1S/C11H8Br2O5/c12-4-8(14)6-1-2-9(18-10(15)5-13)7(3-6)11(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeySDVGAGSLKLINGK-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.99
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid
CID 154609531
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
(2-acetylphenyl) 2-bromoacetate
CID 58158821
2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
CID 82052368
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid?
The IUPAC name of 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid (CID 88727332) is 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid.
What is the SMILES notation for 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid?
The canonical SMILES for 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid is O=C(CBr)Oc1ccc(C(=O)CBr)cc1C(=O)O.
What is the InChIKey of 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid?
The InChIKey is SDVGAGSLKLINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2O5/c12-4-8(14)6-1-2-9(18-10(15)5-13)7(3-6)11(16)17/h1-3H,4-5H2,(H,16,17).
What are the key properties of 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid?
5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid has a molecular weight of 379.99 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid is sourced from PubChem (CID 88727332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).