3,3-bis(1-bromoethyl)oxetane

C7H12Br2O — CID 67439529

IUPAC3,3-bis(1-bromoethyl)oxetane
SMILESCC(Br)C1(C(C)Br)COC1
InChIInChI=1S/C7H12Br2O/c1-5(8)7(6(2)9)3-10-4-7/h5-6H,3-4H2,1-2H3
InChIKeyXHXYGWMIPPUQMK-UHFFFAOYSA-N
MW271.98 g/mol
LogP2.57
Rot. Bonds2

About 3,3-bis(1-bromoethyl)oxetane

3,3-bis(1-bromoethyl)oxetane (PubChem CID 67439529) has the molecular formula C7H12Br2O and a molecular weight of 271.98 g/mol. Its IUPAC name is 3,3-bis(1-bromoethyl)oxetane.

Molecular Properties

Compound Name3,3-bis(1-bromoethyl)oxetane
PubChem CID67439529
Molecular FormulaC7H12Br2O
Molecular Weight271.98 g/mol
Exact Mass269.93
IUPAC Name3,3-bis(1-bromoethyl)oxetane
SMILESCC(Br)C1(C(C)Br)COC1
InChIInChI=1S/C7H12Br2O/c1-5(8)7(6(2)9)3-10-4-7/h5-6H,3-4H2,1-2H3
InChIKeyXHXYGWMIPPUQMK-UHFFFAOYSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.98
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-bis(1-bromoethyl)oxetane?
The IUPAC name of 3,3-bis(1-bromoethyl)oxetane (CID 67439529) is 3,3-bis(1-bromoethyl)oxetane.
What is the SMILES notation for 3,3-bis(1-bromoethyl)oxetane?
The canonical SMILES for 3,3-bis(1-bromoethyl)oxetane is CC(Br)C1(C(C)Br)COC1.
What is the InChIKey of 3,3-bis(1-bromoethyl)oxetane?
The InChIKey is XHXYGWMIPPUQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O/c1-5(8)7(6(2)9)3-10-4-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-bis(1-bromoethyl)oxetane?
3,3-bis(1-bromoethyl)oxetane has a molecular weight of 271.98 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-bromoethyl)oxetane is sourced from PubChem (CID 67439529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).