4-bromo-2-chlorobutanal

C4H6BrClO — CID 87336810

IUPAC4-bromo-2-chlorobutanal
SMILESO=CC(Cl)CCBr
InChIInChI=1S/C4H6BrClO/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyGODWNAYZTWPPKT-UHFFFAOYSA-N
MW185.45 g/mol
LogP1.58
Rot. Bonds3

About 4-bromo-2-chlorobutanal

4-bromo-2-chlorobutanal (PubChem CID 87336810) has the molecular formula C4H6BrClO and a molecular weight of 185.45 g/mol. Its IUPAC name is 4-bromo-2-chlorobutanal.

Molecular Properties

Compound Name4-bromo-2-chlorobutanal
PubChem CID87336810
Molecular FormulaC4H6BrClO
Molecular Weight185.45 g/mol
Exact Mass183.93
IUPAC Name4-bromo-2-chlorobutanal
SMILESO=CC(Cl)CCBr
InChIInChI=1S/C4H6BrClO/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyGODWNAYZTWPPKT-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobutanal?
The IUPAC name of 4-bromo-2-chlorobutanal (CID 87336810) is 4-bromo-2-chlorobutanal.
What is the SMILES notation for 4-bromo-2-chlorobutanal?
The canonical SMILES for 4-bromo-2-chlorobutanal is O=CC(Cl)CCBr.
What is the InChIKey of 4-bromo-2-chlorobutanal?
The InChIKey is GODWNAYZTWPPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO/c5-2-1-4(6)3-7/h3-4H,1-2H2.
What are the key properties of 4-bromo-2-chlorobutanal?
4-bromo-2-chlorobutanal has a molecular weight of 185.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobutanal is sourced from PubChem (CID 87336810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).