methyl 2-bromo-4-oxobutanoate

C5H7BrO3 — CID 141401171

IUPACmethyl 2-bromo-4-oxobutanoate
SMILESCOC(=O)C(Br)CC=O
InChIInChI=1S/C5H7BrO3/c1-9-5(8)4(6)2-3-7/h3-4H,2H2,1H3
InChIKeyCRWWEFSDJTVVPV-UHFFFAOYSA-N
MW195.01 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-bromo-4-oxobutanoate

methyl 2-bromo-4-oxobutanoate (PubChem CID 141401171) has the molecular formula C5H7BrO3 and a molecular weight of 195.01 g/mol. Its IUPAC name is methyl 2-bromo-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-oxobutanoate
PubChem CID141401171
Molecular FormulaC5H7BrO3
Molecular Weight195.01 g/mol
Exact Mass193.96
IUPAC Namemethyl 2-bromo-4-oxobutanoate
SMILESCOC(=O)C(Br)CC=O
InChIInChI=1S/C5H7BrO3/c1-9-5(8)4(6)2-3-7/h3-4H,2H2,1H3
InChIKeyCRWWEFSDJTVVPV-UHFFFAOYSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-4-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

methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
CID 81092651
Methyl 4-oxo-2-(silyloxy)butanoate
CID 78067713
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
CID 106440102
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
CID 86130589
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
methyl 2-bromo-5-methoxypentanoate
CID 130430198
methyl (2R,3R)-2,3,4-tribromobutanoate
CID 98084971

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-oxobutanoate?
The IUPAC name of methyl 2-bromo-4-oxobutanoate (CID 141401171) is methyl 2-bromo-4-oxobutanoate.
What is the SMILES notation for methyl 2-bromo-4-oxobutanoate?
The canonical SMILES for methyl 2-bromo-4-oxobutanoate is COC(=O)C(Br)CC=O.
What is the InChIKey of methyl 2-bromo-4-oxobutanoate?
The InChIKey is CRWWEFSDJTVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO3/c1-9-5(8)4(6)2-3-7/h3-4H,2H2,1H3.
What are the key properties of methyl 2-bromo-4-oxobutanoate?
methyl 2-bromo-4-oxobutanoate has a molecular weight of 195.01 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-oxobutanoate is sourced from PubChem (CID 141401171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).