1-bromo-3-propoxycyclobutane

C7H13BrO — CID 66344294

IUPAC1-bromo-3-propoxycyclobutane
SMILESCCCOC1CC(Br)C1
InChIInChI=1S/C7H13BrO/c1-2-3-9-7-4-6(8)5-7/h6-7H,2-5H2,1H3
InChIKeyUQKJKBCNRWXFLJ-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.34
Rot. Bonds3

About 1-bromo-3-propoxycyclobutane

1-bromo-3-propoxycyclobutane (PubChem CID 66344294) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 1-bromo-3-propoxycyclobutane.

Molecular Properties

Compound Name1-bromo-3-propoxycyclobutane
PubChem CID66344294
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name1-bromo-3-propoxycyclobutane
SMILESCCCOC1CC(Br)C1
InChIInChI=1S/C7H13BrO/c1-2-3-9-7-4-6(8)5-7/h6-7H,2-5H2,1H3
InChIKeyUQKJKBCNRWXFLJ-UHFFFAOYSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.34
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 1-bromo-3-propoxycyclobutane?
The IUPAC name of 1-bromo-3-propoxycyclobutane (CID 66344294) is 1-bromo-3-propoxycyclobutane.
What is the SMILES notation for 1-bromo-3-propoxycyclobutane?
The canonical SMILES for 1-bromo-3-propoxycyclobutane is CCCOC1CC(Br)C1.
What is the InChIKey of 1-bromo-3-propoxycyclobutane?
The InChIKey is UQKJKBCNRWXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-2-3-9-7-4-6(8)5-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-bromo-3-propoxycyclobutane?
1-bromo-3-propoxycyclobutane has a molecular weight of 193.08 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propoxycyclobutane is sourced from PubChem (CID 66344294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).