3-(1-bromopropyl)-3-propyloxetane

C9H17BrO — CID 66885705

IUPAC3-(1-bromopropyl)-3-propyloxetane
SMILESCCCC1(C(Br)CC)COC1
InChIInChI=1S/C9H17BrO/c1-3-5-9(6-11-7-9)8(10)4-2/h8H,3-7H2,1-2H3
InChIKeyDPEAGFPEUGYMEF-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds4

About 3-(1-bromopropyl)-3-propyloxetane

3-(1-bromopropyl)-3-propyloxetane (PubChem CID 66885705) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 3-(1-bromopropyl)-3-propyloxetane.

Molecular Properties

Compound Name3-(1-bromopropyl)-3-propyloxetane
PubChem CID66885705
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name3-(1-bromopropyl)-3-propyloxetane
SMILESCCCC1(C(Br)CC)COC1
InChIInChI=1S/C9H17BrO/c1-3-5-9(6-11-7-9)8(10)4-2/h8H,3-7H2,1-2H3
InChIKeyDPEAGFPEUGYMEF-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-(1-bromopropyl)-3-propyloxetane?
The IUPAC name of 3-(1-bromopropyl)-3-propyloxetane (CID 66885705) is 3-(1-bromopropyl)-3-propyloxetane.
What is the SMILES notation for 3-(1-bromopropyl)-3-propyloxetane?
The canonical SMILES for 3-(1-bromopropyl)-3-propyloxetane is CCCC1(C(Br)CC)COC1.
What is the InChIKey of 3-(1-bromopropyl)-3-propyloxetane?
The InChIKey is DPEAGFPEUGYMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-3-5-9(6-11-7-9)8(10)4-2/h8H,3-7H2,1-2H3.
What are the key properties of 3-(1-bromopropyl)-3-propyloxetane?
3-(1-bromopropyl)-3-propyloxetane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromopropyl)-3-propyloxetane is sourced from PubChem (CID 66885705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).