2-(2-bromophenyl)-2-oxoacetic acid

C8H5BrO3 — CID 4241115

IUPAC2-(2-bromophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1Br
InChIInChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKeyBCGITRTXBFIXCC-UHFFFAOYSA-N
MW229.03 g/mol
LogP1.72
Rot. Bonds2

About 2-(2-bromophenyl)-2-oxoacetic acid

2-(2-bromophenyl)-2-oxoacetic acid (PubChem CID 4241115) has the molecular formula C8H5BrO3 and a molecular weight of 229.03 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-oxoacetic acid
PubChem CID4241115
Molecular FormulaC8H5BrO3
Molecular Weight229.03 g/mol
Exact Mass227.94
IUPAC Name2-(2-bromophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccccc1Br
InChIInChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKeyBCGITRTXBFIXCC-UHFFFAOYSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-(2-bromophenyl)-2-oxoacetate
CID 6999378
2-[1-(2-bromophenyl)ethylidene]propanedioic acid
CID 121220826
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
2-bromobenzamide;hydrochloride
CID 68911907
2-oxalophenolate
CID 54690432
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-(2-bromo-4-hydroxyphenyl)-2-oxoacetic acid
CID 117363947
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
1-(2-bromophenyl)-2,2-difluoro-2-iodoethanone
CID 162354712

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-bromophenyl)-2-oxoacetic acid (CID 4241115) is 2-(2-bromophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-oxoacetic acid?
The InChIKey is BCGITRTXBFIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12).
What are the key properties of 2-(2-bromophenyl)-2-oxoacetic acid?
2-(2-bromophenyl)-2-oxoacetic acid has a molecular weight of 229.03 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-oxoacetic acid is sourced from PubChem (CID 4241115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).