2-(bromomethyl)-2-propyloxirane

C6H11BrO — CID 139610966

IUPAC2-(bromomethyl)-2-propyloxirane
SMILESCCCC1(CBr)CO1
InChIInChI=1S/C6H11BrO/c1-2-3-6(4-7)5-8-6/h2-5H2,1H3
InChIKeyOIBZIQIYBPETBH-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds3

About 2-(bromomethyl)-2-propyloxirane

2-(bromomethyl)-2-propyloxirane (PubChem CID 139610966) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 2-(bromomethyl)-2-propyloxirane.

Molecular Properties

Compound Name2-(bromomethyl)-2-propyloxirane
PubChem CID139610966
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name2-(bromomethyl)-2-propyloxirane
SMILESCCCC1(CBr)CO1
InChIInChI=1S/C6H11BrO/c1-2-3-6(4-7)5-8-6/h2-5H2,1H3
InChIKeyOIBZIQIYBPETBH-UHFFFAOYSA-N
XLogP1.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(bromomethyl)-2-propyloxirane?
The IUPAC name of 2-(bromomethyl)-2-propyloxirane (CID 139610966) is 2-(bromomethyl)-2-propyloxirane.
What is the SMILES notation for 2-(bromomethyl)-2-propyloxirane?
The canonical SMILES for 2-(bromomethyl)-2-propyloxirane is CCCC1(CBr)CO1.
What is the InChIKey of 2-(bromomethyl)-2-propyloxirane?
The InChIKey is OIBZIQIYBPETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-2-3-6(4-7)5-8-6/h2-5H2,1H3.
What are the key properties of 2-(bromomethyl)-2-propyloxirane?
2-(bromomethyl)-2-propyloxirane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-propyloxirane is sourced from PubChem (CID 139610966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).