2,4-dibromobutanal

C4H6Br2O — CID 19782773

IUPAC2,4-dibromobutanal
SMILESO=CC(Br)CCBr
InChIInChI=1S/C4H6Br2O/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyAMPUUPHHYIUQBE-UHFFFAOYSA-N
MW229.90 g/mol
LogP1.73
Rot. Bonds3

About 2,4-dibromobutanal

2,4-dibromobutanal (PubChem CID 19782773) has the molecular formula C4H6Br2O and a molecular weight of 229.90 g/mol. Its IUPAC name is 2,4-dibromobutanal.

Molecular Properties

Compound Name2,4-dibromobutanal
PubChem CID19782773
Molecular FormulaC4H6Br2O
Molecular Weight229.90 g/mol
Exact Mass227.88
IUPAC Name2,4-dibromobutanal
SMILESO=CC(Br)CCBr
InChIInChI=1S/C4H6Br2O/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyAMPUUPHHYIUQBE-UHFFFAOYSA-N
XLogP1.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.90
LogP ≤ 51.73
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 2,4-dibromobutanal?
The IUPAC name of 2,4-dibromobutanal (CID 19782773) is 2,4-dibromobutanal.
What is the SMILES notation for 2,4-dibromobutanal?
The canonical SMILES for 2,4-dibromobutanal is O=CC(Br)CCBr.
What is the InChIKey of 2,4-dibromobutanal?
The InChIKey is AMPUUPHHYIUQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Br2O/c5-2-1-4(6)3-7/h3-4H,1-2H2.
What are the key properties of 2,4-dibromobutanal?
2,4-dibromobutanal has a molecular weight of 229.90 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromobutanal is sourced from PubChem (CID 19782773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).