3-(bromomethyl)-3-(2-methylbutyl)oxetane

C9H17BrO — CID 156564010

IUPAC3-(bromomethyl)-3-(2-methylbutyl)oxetane
SMILESCCC(C)CC1(CBr)COC1
InChIInChI=1S/C9H17BrO/c1-3-8(2)4-9(5-10)6-11-7-9/h8H,3-7H2,1-2H3
InChIKeyBDVUZYQPSTVZDT-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.83
Rot. Bonds4

About 3-(bromomethyl)-3-(2-methylbutyl)oxetane

3-(bromomethyl)-3-(2-methylbutyl)oxetane (PubChem CID 156564010) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methylbutyl)oxetane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methylbutyl)oxetane
PubChem CID156564010
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name3-(bromomethyl)-3-(2-methylbutyl)oxetane
SMILESCCC(C)CC1(CBr)COC1
InChIInChI=1S/C9H17BrO/c1-3-8(2)4-9(5-10)6-11-7-9/h8H,3-7H2,1-2H3
InChIKeyBDVUZYQPSTVZDT-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.83
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-(2-methylbutyl)oxetane?
The IUPAC name of 3-(bromomethyl)-3-(2-methylbutyl)oxetane (CID 156564010) is 3-(bromomethyl)-3-(2-methylbutyl)oxetane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methylbutyl)oxetane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methylbutyl)oxetane is CCC(C)CC1(CBr)COC1.
What is the InChIKey of 3-(bromomethyl)-3-(2-methylbutyl)oxetane?
The InChIKey is BDVUZYQPSTVZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-3-8(2)4-9(5-10)6-11-7-9/h8H,3-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-(2-methylbutyl)oxetane?
3-(bromomethyl)-3-(2-methylbutyl)oxetane has a molecular weight of 221.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-methylbutyl)oxetane is sourced from PubChem (CID 156564010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).