4-bromo-2-chloro-3-oxobutanal

C4H4BrClO2 — CID 19591723

IUPAC4-bromo-2-chloro-3-oxobutanal
SMILESO=CC(Cl)C(=O)CBr
InChIInChI=1S/C4H4BrClO2/c5-1-4(8)3(6)2-7/h2-3H,1H2
InChIKeyUSQALCGULVMVFP-UHFFFAOYSA-N
MW199.43 g/mol
LogP0.76
Rot. Bonds3

About 4-bromo-2-chloro-3-oxobutanal

4-bromo-2-chloro-3-oxobutanal (PubChem CID 19591723) has the molecular formula C4H4BrClO2 and a molecular weight of 199.43 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-oxobutanal.

Molecular Properties

Compound Name4-bromo-2-chloro-3-oxobutanal
PubChem CID19591723
Molecular FormulaC4H4BrClO2
Molecular Weight199.43 g/mol
Exact Mass197.91
IUPAC Name4-bromo-2-chloro-3-oxobutanal
SMILESO=CC(Cl)C(=O)CBr
InChIInChI=1S/C4H4BrClO2/c5-1-4(8)3(6)2-7/h2-3H,1H2
InChIKeyUSQALCGULVMVFP-UHFFFAOYSA-N
XLogP0.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-3-oxobutanal?
The IUPAC name of 4-bromo-2-chloro-3-oxobutanal (CID 19591723) is 4-bromo-2-chloro-3-oxobutanal.
What is the SMILES notation for 4-bromo-2-chloro-3-oxobutanal?
The canonical SMILES for 4-bromo-2-chloro-3-oxobutanal is O=CC(Cl)C(=O)CBr.
What is the InChIKey of 4-bromo-2-chloro-3-oxobutanal?
The InChIKey is USQALCGULVMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrClO2/c5-1-4(8)3(6)2-7/h2-3H,1H2.
What are the key properties of 4-bromo-2-chloro-3-oxobutanal?
4-bromo-2-chloro-3-oxobutanal has a molecular weight of 199.43 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-oxobutanal is sourced from PubChem (CID 19591723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).