3-bromo-2-oxobutanoate

C4H4BrO3- — CID 23470142

IUPAC3-bromo-2-oxobutanoate
SMILESCC(Br)C(=O)C(=O)[O-]
InChIInChI=1S/C4H5BrO3/c1-2(5)3(6)4(7)8/h2H,1H3,(H,7,8)/p-1
InChIKeyYQKNRMUYNFVEGP-UHFFFAOYSA-M
MW179.98 g/mol
LogP-0.91
Rot. Bonds2

About 3-bromo-2-oxobutanoate

3-bromo-2-oxobutanoate (PubChem CID 23470142) has the molecular formula C4H4BrO3- and a molecular weight of 179.98 g/mol. Its IUPAC name is 3-bromo-2-oxobutanoate.

Molecular Properties

Compound Name3-bromo-2-oxobutanoate
PubChem CID23470142
Molecular FormulaC4H4BrO3-
Molecular Weight179.98 g/mol
Exact Mass178.93
IUPAC Name3-bromo-2-oxobutanoate
SMILESCC(Br)C(=O)C(=O)[O-]
InChIInChI=1S/C4H5BrO3/c1-2(5)3(6)4(7)8/h2H,1H3,(H,7,8)/p-1
InChIKeyYQKNRMUYNFVEGP-UHFFFAOYSA-M
XLogP-0.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.98
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-methyl-2-oxopentanoate
CID 86630359
calcium;bis(3-methyl-2-oxobutanoate);hydrate
CID 71317401
potassium;zinc;tris(2-hydroxypropanoate)
CID 86746346
dipotassium;dizinc;hexakis(2-hydroxypropanoate)
CID 160618147
(2S)-2-bromopropanoic acid
CID 642232
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
potassium 2-hydroxypropanoate
CID 23671663
dipotassium;zinc;oxalate
CID 173075091
potassium 2-methylsulfanylpropanoate
CID 88802261
barium(2+);2-bromopropanoic acid;hydride
CID 173389157
potassium 2-aminopropanoate
CID 21339510
potassium;2-hydroxypropanoate;zirconium
CID 87220091

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxobutanoate?
The IUPAC name of 3-bromo-2-oxobutanoate (CID 23470142) is 3-bromo-2-oxobutanoate.
What is the SMILES notation for 3-bromo-2-oxobutanoate?
The canonical SMILES for 3-bromo-2-oxobutanoate is CC(Br)C(=O)C(=O)[O-].
What is the InChIKey of 3-bromo-2-oxobutanoate?
The InChIKey is YQKNRMUYNFVEGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5BrO3/c1-2(5)3(6)4(7)8/h2H,1H3,(H,7,8)/p-1.
What are the key properties of 3-bromo-2-oxobutanoate?
3-bromo-2-oxobutanoate has a molecular weight of 179.98 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxobutanoate is sourced from PubChem (CID 23470142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).