3-bromobut-3-enal

C4H5BrO — CID 123137990

IUPAC3-bromobut-3-enal
SMILESC=C(Br)CC=O
InChIInChI=1S/C4H5BrO/c1-4(5)2-3-6/h3H,1-2H2
InChIKeyLVRMUZGRRQJJMW-UHFFFAOYSA-N
MW148.99 g/mol
LogP1.48
Rot. Bonds2

About 3-bromobut-3-enal

3-bromobut-3-enal (PubChem CID 123137990) has the molecular formula C4H5BrO and a molecular weight of 148.99 g/mol. Its IUPAC name is 3-bromobut-3-enal.

Molecular Properties

Compound Name3-bromobut-3-enal
PubChem CID123137990
Molecular FormulaC4H5BrO
Molecular Weight148.99 g/mol
Exact Mass147.95
IUPAC Name3-bromobut-3-enal
SMILESC=C(Br)CC=O
InChIInChI=1S/C4H5BrO/c1-4(5)2-3-6/h3H,1-2H2
InChIKeyLVRMUZGRRQJJMW-UHFFFAOYSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.99
LogP ≤ 51.48
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-bromobut-3-enal?
The IUPAC name of 3-bromobut-3-enal (CID 123137990) is 3-bromobut-3-enal.
What is the SMILES notation for 3-bromobut-3-enal?
The canonical SMILES for 3-bromobut-3-enal is C=C(Br)CC=O.
What is the InChIKey of 3-bromobut-3-enal?
The InChIKey is LVRMUZGRRQJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO/c1-4(5)2-3-6/h3H,1-2H2.
What are the key properties of 3-bromobut-3-enal?
3-bromobut-3-enal has a molecular weight of 148.99 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-3-enal is sourced from PubChem (CID 123137990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).