3-bromo-2-oxopropanoyl chloride

C3H2BrClO2 — CID 54361054

IUPAC3-bromo-2-oxopropanoyl chloride
SMILESO=C(Cl)C(=O)CBr
InChIInChI=1S/C3H2BrClO2/c4-1-2(6)3(5)7/h1H2
InChIKeyUMNDXFOJQBVTOP-UHFFFAOYSA-N
MW185.40 g/mol
LogP0.72
Rot. Bonds2

About 3-bromo-2-oxopropanoyl chloride

3-bromo-2-oxopropanoyl chloride (PubChem CID 54361054) has the molecular formula C3H2BrClO2 and a molecular weight of 185.40 g/mol. Its IUPAC name is 3-bromo-2-oxopropanoyl chloride.

Molecular Properties

Compound Name3-bromo-2-oxopropanoyl chloride
PubChem CID54361054
Molecular FormulaC3H2BrClO2
Molecular Weight185.40 g/mol
Exact Mass183.89
IUPAC Name3-bromo-2-oxopropanoyl chloride
SMILESO=C(Cl)C(=O)CBr
InChIInChI=1S/C3H2BrClO2/c4-1-2(6)3(5)7/h1H2
InChIKeyUMNDXFOJQBVTOP-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-oxo(113C)propanoic acid
CID 71309298
1,5-dibromopentane-2,3-dione
CID 19839139
sodium 2-bromoacetate
CID 23675628
1,3,4-tribromobut-3-en-2-one
CID 74051970
(Z)-1,3,4-tribromobut-3-en-2-one
CID 23426736
argon;oxalyl dichloride
CID 87589322
oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
CID 174797367
2-bromoacetic acid;copper
CID 174520867
2-bromoacetic acid;phosphane
CID 158895914
1-bromopropan-2-one;ethane
CID 171800976
1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
CID 88772297
5-methyl-2-oxohex-4-enoyl chloride
CID 139842027

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxopropanoyl chloride?
The IUPAC name of 3-bromo-2-oxopropanoyl chloride (CID 54361054) is 3-bromo-2-oxopropanoyl chloride.
What is the SMILES notation for 3-bromo-2-oxopropanoyl chloride?
The canonical SMILES for 3-bromo-2-oxopropanoyl chloride is O=C(Cl)C(=O)CBr.
What is the InChIKey of 3-bromo-2-oxopropanoyl chloride?
The InChIKey is UMNDXFOJQBVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrClO2/c4-1-2(6)3(5)7/h1H2.
What are the key properties of 3-bromo-2-oxopropanoyl chloride?
3-bromo-2-oxopropanoyl chloride has a molecular weight of 185.40 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxopropanoyl chloride is sourced from PubChem (CID 54361054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).