2-[1-(2-bromoacetyl)oxyethyl]benzoic acid

C11H11BrO4 — CID 141355868

IUPAC2-[1-(2-bromoacetyl)oxyethyl]benzoic acid
SMILESCC(OC(=O)CBr)c1ccccc1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-7(16-10(13)6-12)8-4-2-3-5-9(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyBCKRVWLMKUHTEX-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.38
Rot. Bonds4

About 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid

2-[1-(2-bromoacetyl)oxyethyl]benzoic acid (PubChem CID 141355868) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-bromoacetyl)oxyethyl]benzoic acid
PubChem CID141355868
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-[1-(2-bromoacetyl)oxyethyl]benzoic acid
SMILESCC(OC(=O)CBr)c1ccccc1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-7(16-10(13)6-12)8-4-2-3-5-9(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyBCKRVWLMKUHTEX-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
1-(2-bromophenyl)ethyl propanoate
CID 174661782
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293
2-(1-phenylbutyl)benzoic acid
CID 118163861
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid?
The IUPAC name of 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid (CID 141355868) is 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid.
What is the SMILES notation for 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid?
The canonical SMILES for 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid is CC(OC(=O)CBr)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid?
The InChIKey is BCKRVWLMKUHTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(16-10(13)6-12)8-4-2-3-5-9(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid?
2-[1-(2-bromoacetyl)oxyethyl]benzoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromoacetyl)oxyethyl]benzoic acid is sourced from PubChem (CID 141355868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).