3-(bromomethyl)-3-propan-2-yloxetane

C7H13BrO — CID 84664440

IUPAC3-(bromomethyl)-3-propan-2-yloxetane
SMILESCC(C)C1(CBr)COC1
InChIInChI=1S/C7H13BrO/c1-6(2)7(3-8)4-9-5-7/h6H,3-5H2,1-2H3
InChIKeyJTXPZOTYVGAFSH-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.05
Rot. Bonds2

About 3-(bromomethyl)-3-propan-2-yloxetane

3-(bromomethyl)-3-propan-2-yloxetane (PubChem CID 84664440) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 3-(bromomethyl)-3-propan-2-yloxetane.

Molecular Properties

Compound Name3-(bromomethyl)-3-propan-2-yloxetane
PubChem CID84664440
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name3-(bromomethyl)-3-propan-2-yloxetane
SMILESCC(C)C1(CBr)COC1
InChIInChI=1S/C7H13BrO/c1-6(2)7(3-8)4-9-5-7/h6H,3-5H2,1-2H3
InChIKeyJTXPZOTYVGAFSH-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.05
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-(bromomethyl)-3-propan-2-yloxetane?
The IUPAC name of 3-(bromomethyl)-3-propan-2-yloxetane (CID 84664440) is 3-(bromomethyl)-3-propan-2-yloxetane.
What is the SMILES notation for 3-(bromomethyl)-3-propan-2-yloxetane?
The canonical SMILES for 3-(bromomethyl)-3-propan-2-yloxetane is CC(C)C1(CBr)COC1.
What is the InChIKey of 3-(bromomethyl)-3-propan-2-yloxetane?
The InChIKey is JTXPZOTYVGAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-6(2)7(3-8)4-9-5-7/h6H,3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-propan-2-yloxetane?
3-(bromomethyl)-3-propan-2-yloxetane has a molecular weight of 193.08 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-propan-2-yloxetane is sourced from PubChem (CID 84664440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).