2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid

C10H9BrO3 — CID 174329046

IUPAC2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1CCBr
InChIInChI=1S/C10H9BrO3/c11-6-5-7-3-1-2-4-8(7)9(12)10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyCQEFCFKVVRQHQU-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid

2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid (PubChem CID 174329046) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
PubChem CID174329046
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1CCBr
InChIInChI=1S/C10H9BrO3/c11-6-5-7-3-1-2-4-8(7)9(12)10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyCQEFCFKVVRQHQU-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
3-(2-bromoethyl)-2-chlorobenzoyl chloride
CID 175375032
acetic acid;1-(2-bromoethyl)naphthalene
CID 174648093
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
2-oxalophenolate
CID 54690432
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid (CID 174329046) is 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccccc1CCBr.
What is the InChIKey of 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid?
The InChIKey is CQEFCFKVVRQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-6-5-7-3-1-2-4-8(7)9(12)10(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid?
2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid has a molecular weight of 257.08 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 174329046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).