4-(1-bromoethenyl)oxetan-2-one

C5H5BrO2 — CID 12063894

IUPAC4-(1-bromoethenyl)oxetan-2-one
SMILESC=C(Br)C1CC(=O)O1
InChIInChI=1S/C5H5BrO2/c1-3(6)4-2-5(7)8-4/h4H,1-2H2
InChIKeyBIYCSOKHBQYSPE-UHFFFAOYSA-N
MW177.00 g/mol
LogP1.21
Rot. Bonds1

About 4-(1-bromoethenyl)oxetan-2-one

4-(1-bromoethenyl)oxetan-2-one (PubChem CID 12063894) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 4-(1-bromoethenyl)oxetan-2-one.

Molecular Properties

Compound Name4-(1-bromoethenyl)oxetan-2-one
PubChem CID12063894
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name4-(1-bromoethenyl)oxetan-2-one
SMILESC=C(Br)C1CC(=O)O1
InChIInChI=1S/C5H5BrO2/c1-3(6)4-2-5(7)8-4/h4H,1-2H2
InChIKeyBIYCSOKHBQYSPE-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethenyl)oxetan-2-one?
The IUPAC name of 4-(1-bromoethenyl)oxetan-2-one (CID 12063894) is 4-(1-bromoethenyl)oxetan-2-one.
What is the SMILES notation for 4-(1-bromoethenyl)oxetan-2-one?
The canonical SMILES for 4-(1-bromoethenyl)oxetan-2-one is C=C(Br)C1CC(=O)O1.
What is the InChIKey of 4-(1-bromoethenyl)oxetan-2-one?
The InChIKey is BIYCSOKHBQYSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c1-3(6)4-2-5(7)8-4/h4H,1-2H2.
What are the key properties of 4-(1-bromoethenyl)oxetan-2-one?
4-(1-bromoethenyl)oxetan-2-one has a molecular weight of 177.00 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethenyl)oxetan-2-one is sourced from PubChem (CID 12063894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).