3,4-dibromobut-3-enal

C4H4Br2O — CID 123293301

IUPAC3,4-dibromobut-3-enal
SMILESO=CCC(Br)=CBr
InChIInChI=1S/C4H4Br2O/c5-3-4(6)1-2-7/h2-3H,1H2
InChIKeyAYURWXGOHSIVLR-UHFFFAOYSA-N
MW227.88 g/mol
LogP2.21
Rot. Bonds2

About 3,4-dibromobut-3-enal

3,4-dibromobut-3-enal (PubChem CID 123293301) has the molecular formula C4H4Br2O and a molecular weight of 227.88 g/mol. Its IUPAC name is 3,4-dibromobut-3-enal.

Molecular Properties

Compound Name3,4-dibromobut-3-enal
PubChem CID123293301
Molecular FormulaC4H4Br2O
Molecular Weight227.88 g/mol
Exact Mass225.86
IUPAC Name3,4-dibromobut-3-enal
SMILESO=CCC(Br)=CBr
InChIInChI=1S/C4H4Br2O/c5-3-4(6)1-2-7/h2-3H,1H2
InChIKeyAYURWXGOHSIVLR-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.88
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromobut-3-enal?
The IUPAC name of 3,4-dibromobut-3-enal (CID 123293301) is 3,4-dibromobut-3-enal.
What is the SMILES notation for 3,4-dibromobut-3-enal?
The canonical SMILES for 3,4-dibromobut-3-enal is O=CCC(Br)=CBr.
What is the InChIKey of 3,4-dibromobut-3-enal?
The InChIKey is AYURWXGOHSIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2O/c5-3-4(6)1-2-7/h2-3H,1H2.
What are the key properties of 3,4-dibromobut-3-enal?
3,4-dibromobut-3-enal has a molecular weight of 227.88 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromobut-3-enal is sourced from PubChem (CID 123293301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).