2-(2-bromophenyl)-2-oxoacetate

C8H4BrO3- — CID 6999378

IUPAC2-(2-bromophenyl)-2-oxoacetate
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)/p-1
InChIKeyBCGITRTXBFIXCC-UHFFFAOYSA-M
MW228.02 g/mol
LogP0.38
Rot. Bonds2

About 2-(2-bromophenyl)-2-oxoacetate

2-(2-bromophenyl)-2-oxoacetate (PubChem CID 6999378) has the molecular formula C8H4BrO3- and a molecular weight of 228.02 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-oxoacetate.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-oxoacetate
PubChem CID6999378
Molecular FormulaC8H4BrO3-
Molecular Weight228.02 g/mol
Exact Mass226.93
IUPAC Name2-(2-bromophenyl)-2-oxoacetate
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)/p-1
InChIKeyBCGITRTXBFIXCC-UHFFFAOYSA-M
XLogP0.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.02
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
4-azaniumylbutylazanium;bis(2-bromobenzoate)
CID 139146269
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-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-2,2-difluoro-2-iodoethanone
CID 162354712
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
1-(2-bromophenyl)-2-piperidin-1-ylethane-1,2-dione
CID 101445164
(2-bromophenyl)-dimethoxyphosphorylmethanone
CID 639026

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-oxoacetate?
The IUPAC name of 2-(2-bromophenyl)-2-oxoacetate (CID 6999378) is 2-(2-bromophenyl)-2-oxoacetate.
What is the SMILES notation for 2-(2-bromophenyl)-2-oxoacetate?
The canonical SMILES for 2-(2-bromophenyl)-2-oxoacetate is O=C([O-])C(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-oxoacetate?
The InChIKey is BCGITRTXBFIXCC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2-bromophenyl)-2-oxoacetate?
2-(2-bromophenyl)-2-oxoacetate has a molecular weight of 228.02 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-oxoacetate is sourced from PubChem (CID 6999378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).