3-bromopropylperoxycyclobutane

C7H13BrO2 — CID 151494291

IUPAC3-bromopropylperoxycyclobutane
SMILESBrCCCOOC1CCC1
InChIInChI=1S/C7H13BrO2/c8-5-2-6-9-10-7-3-1-4-7/h7H,1-6H2
InChIKeyPPCHDKZZTSTELS-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.27
Rot. Bonds5

About 3-bromopropylperoxycyclobutane

3-bromopropylperoxycyclobutane (PubChem CID 151494291) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 3-bromopropylperoxycyclobutane.

Molecular Properties

Compound Name3-bromopropylperoxycyclobutane
PubChem CID151494291
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name3-bromopropylperoxycyclobutane
SMILESBrCCCOOC1CCC1
InChIInChI=1S/C7H13BrO2/c8-5-2-6-9-10-7-3-1-4-7/h7H,1-6H2
InChIKeyPPCHDKZZTSTELS-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropylperoxycyclobutane?
The IUPAC name of 3-bromopropylperoxycyclobutane (CID 151494291) is 3-bromopropylperoxycyclobutane.
What is the SMILES notation for 3-bromopropylperoxycyclobutane?
The canonical SMILES for 3-bromopropylperoxycyclobutane is BrCCCOOC1CCC1.
What is the InChIKey of 3-bromopropylperoxycyclobutane?
The InChIKey is PPCHDKZZTSTELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c8-5-2-6-9-10-7-3-1-4-7/h7H,1-6H2.
What are the key properties of 3-bromopropylperoxycyclobutane?
3-bromopropylperoxycyclobutane has a molecular weight of 209.08 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylperoxycyclobutane is sourced from PubChem (CID 151494291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).