3-bromooxiran-2-one

C2HBrO2 — CID 150788377

IUPAC3-bromooxiran-2-one
SMILESO=C1OC1Br
InChIInChI=1S/C2HBrO2/c3-1-2(4)5-1/h1H
InChIKeyKDIDNHZDMCBNLA-UHFFFAOYSA-N
MW136.93 g/mol
LogP0.26
Rot. Bonds

About 3-bromooxiran-2-one

3-bromooxiran-2-one (PubChem CID 150788377) has the molecular formula C2HBrO2 and a molecular weight of 136.93 g/mol. Its IUPAC name is 3-bromooxiran-2-one.

Molecular Properties

Compound Name3-bromooxiran-2-one
PubChem CID150788377
Molecular FormulaC2HBrO2
Molecular Weight136.93 g/mol
Exact Mass135.92
IUPAC Name3-bromooxiran-2-one
SMILESO=C1OC1Br
InChIInChI=1S/C2HBrO2/c3-1-2(4)5-1/h1H
InChIKeyKDIDNHZDMCBNLA-UHFFFAOYSA-N
XLogP0.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.93
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromooxiran-2-one?
The IUPAC name of 3-bromooxiran-2-one (CID 150788377) is 3-bromooxiran-2-one.
What is the SMILES notation for 3-bromooxiran-2-one?
The canonical SMILES for 3-bromooxiran-2-one is O=C1OC1Br.
What is the InChIKey of 3-bromooxiran-2-one?
The InChIKey is KDIDNHZDMCBNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBrO2/c3-1-2(4)5-1/h1H.
What are the key properties of 3-bromooxiran-2-one?
3-bromooxiran-2-one has a molecular weight of 136.93 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromooxiran-2-one is sourced from PubChem (CID 150788377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).