3-bromo-4-methoxyoxolan-2-one

C5H7BrO3 — CID 139845812

IUPAC3-bromo-4-methoxyoxolan-2-one
SMILESCOC1COC(=O)C1Br
InChIInChI=1S/C5H7BrO3/c1-8-3-2-9-5(7)4(3)6/h3-4H,2H2,1H3
InChIKeyZGAGNNWHOBLKNK-UHFFFAOYSA-N
MW195.01 g/mol
LogP0.32
Rot. Bonds1

About 3-bromo-4-methoxyoxolan-2-one

3-bromo-4-methoxyoxolan-2-one (PubChem CID 139845812) has the molecular formula C5H7BrO3 and a molecular weight of 195.01 g/mol. Its IUPAC name is 3-bromo-4-methoxyoxolan-2-one.

Molecular Properties

Compound Name3-bromo-4-methoxyoxolan-2-one
PubChem CID139845812
Molecular FormulaC5H7BrO3
Molecular Weight195.01 g/mol
Exact Mass193.96
IUPAC Name3-bromo-4-methoxyoxolan-2-one
SMILESCOC1COC(=O)C1Br
InChIInChI=1S/C5H7BrO3/c1-8-3-2-9-5(7)4(3)6/h3-4H,2H2,1H3
InChIKeyZGAGNNWHOBLKNK-UHFFFAOYSA-N
XLogP0.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxyoxolan-2-one?
The IUPAC name of 3-bromo-4-methoxyoxolan-2-one (CID 139845812) is 3-bromo-4-methoxyoxolan-2-one.
What is the SMILES notation for 3-bromo-4-methoxyoxolan-2-one?
The canonical SMILES for 3-bromo-4-methoxyoxolan-2-one is COC1COC(=O)C1Br.
What is the InChIKey of 3-bromo-4-methoxyoxolan-2-one?
The InChIKey is ZGAGNNWHOBLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO3/c1-8-3-2-9-5(7)4(3)6/h3-4H,2H2,1H3.
What are the key properties of 3-bromo-4-methoxyoxolan-2-one?
3-bromo-4-methoxyoxolan-2-one has a molecular weight of 195.01 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxyoxolan-2-one is sourced from PubChem (CID 139845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).