2-bromomethyl-3-methyl-oxirane

C₄H₇BrO — CID 12741628

About 2-bromomethyl-3-methyl-oxirane

2-bromomethyl-3-methyl-oxirane (PubChem CID 12741628) has the molecular formula C₄H₇BrO and a molecular weight of 151.00 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyloxirane.

Molecular Properties

• Compound Name: 2-bromomethyl-3-methyl-oxirane
• PubChem CID: 12741628
• Molecular Formula: C₄H₇BrO
• Molecular Weight: 151.00 g/mol
• Exact Mass: 149.97
• IUPAC Name: 2-(bromomethyl)-3-methyloxirane
• SMILES: CC1OC1CBr
• InChI: InChI=1S/C4H7BrO/c1-3-4(2-5)6-3/h3-4H,2H2,1H3
• InChIKey: PNKIAICRRFHSBQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 6
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	151.00
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromomethyl-3-methyl-oxirane?

The IUPAC name of 2-bromomethyl-3-methyl-oxirane (CID 12741628) is 2-(bromomethyl)-3-methyloxirane.

What is the SMILES notation for 2-bromomethyl-3-methyl-oxirane?

The canonical SMILES for 2-bromomethyl-3-methyl-oxirane is CC1OC1CBr.

What is the InChIKey of 2-bromomethyl-3-methyl-oxirane?

The InChIKey is PNKIAICRRFHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO/c1-3-4(2-5)6-3/h3-4H,2H2,1H3.

What are the key properties of 2-bromomethyl-3-methyl-oxirane?

2-bromomethyl-3-methyl-oxirane has a molecular weight of 151.00 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromomethyl-3-methyl-oxirane is sourced from PubChem (CID 12741628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12741628 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.