2-bromo-4-chloro-3-oxobutanal

C4H4BrClO2 — CID 56988470

IUPAC2-bromo-4-chloro-3-oxobutanal
SMILESO=CC(Br)C(=O)CCl
InChIInChI=1S/C4H4BrClO2/c5-3(2-7)4(8)1-6/h2-3H,1H2
InChIKeyALRULMAGMNQIME-UHFFFAOYSA-N
MW199.43 g/mol
LogP0.76
Rot. Bonds3

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

2-bromo-4-chloro-3-oxobutanal (PubChem CID 56988470) has the molecular formula C4H4BrClO2 and a molecular weight of 199.43 g/mol. Its IUPAC name is 2-bromo-4-chloro-3-oxobutanal.

Molecular Properties

Compound Name2-bromo-4-chloro-3-oxobutanal
PubChem CID56988470
Molecular FormulaC4H4BrClO2
Molecular Weight199.43 g/mol
Exact Mass197.91
IUPAC Name2-bromo-4-chloro-3-oxobutanal
SMILESO=CC(Br)C(=O)CCl
InChIInChI=1S/C4H4BrClO2/c5-3(2-7)4(8)1-6/h2-3H,1H2
InChIKeyALRULMAGMNQIME-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 2-bromo-4-chloro-3-oxobutanal?
The IUPAC name of 2-bromo-4-chloro-3-oxobutanal (CID 56988470) is 2-bromo-4-chloro-3-oxobutanal.
What is the SMILES notation for 2-bromo-4-chloro-3-oxobutanal?
The canonical SMILES for 2-bromo-4-chloro-3-oxobutanal is O=CC(Br)C(=O)CCl.
What is the InChIKey of 2-bromo-4-chloro-3-oxobutanal?
The InChIKey is ALRULMAGMNQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrClO2/c5-3(2-7)4(8)1-6/h2-3H,1H2.
What are the key properties of 2-bromo-4-chloro-3-oxobutanal?
2-bromo-4-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 2-bromo-4-chloro-3-oxobutanal is sourced from PubChem (CID 56988470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).