5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid

C12H13BrO4 — CID 54854192

IUPAC5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-12(2,3)11(16)17-9-5-4-7(13)6-8(9)10(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXCLPLYUDAWBRSB-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.10
Rot. Bonds2

About 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid

5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid (PubChem CID 54854192) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
PubChem CID54854192
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-12(2,3)11(16)17-9-5-4-7(13)6-8(9)10(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXCLPLYUDAWBRSB-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43088976
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid (CID 54854192) is 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid is CC(C)(C)C(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid?
The InChIKey is XCLPLYUDAWBRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-12(2,3)11(16)17-9-5-4-7(13)6-8(9)10(14)15/h4-6H,1-3H3,(H,14,15).
What are the key properties of 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid?
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid has a molecular weight of 301.14 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid is sourced from PubChem (CID 54854192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).