1-bromo-3-ethoxy-2-propoxycyclobutane

C9H17BrO2 — CID 107942786

IUPAC1-bromo-3-ethoxy-2-propoxycyclobutane
SMILESCCCOC1C(Br)CC1OCC
InChIInChI=1S/C9H17BrO2/c1-3-5-12-9-7(10)6-8(9)11-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJAZYZZRLFSJQRZ-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.35
Rot. Bonds5

About 1-bromo-3-ethoxy-2-propoxycyclobutane

1-bromo-3-ethoxy-2-propoxycyclobutane (PubChem CID 107942786) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-3-ethoxy-2-propoxycyclobutane.

Molecular Properties

Compound Name1-bromo-3-ethoxy-2-propoxycyclobutane
PubChem CID107942786
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name1-bromo-3-ethoxy-2-propoxycyclobutane
SMILESCCCOC1C(Br)CC1OCC
InChIInChI=1S/C9H17BrO2/c1-3-5-12-9-7(10)6-8(9)11-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJAZYZZRLFSJQRZ-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-2-propoxycyclobutane?
The IUPAC name of 1-bromo-3-ethoxy-2-propoxycyclobutane (CID 107942786) is 1-bromo-3-ethoxy-2-propoxycyclobutane.
What is the SMILES notation for 1-bromo-3-ethoxy-2-propoxycyclobutane?
The canonical SMILES for 1-bromo-3-ethoxy-2-propoxycyclobutane is CCCOC1C(Br)CC1OCC.
What is the InChIKey of 1-bromo-3-ethoxy-2-propoxycyclobutane?
The InChIKey is JAZYZZRLFSJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-3-5-12-9-7(10)6-8(9)11-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-bromo-3-ethoxy-2-propoxycyclobutane?
1-bromo-3-ethoxy-2-propoxycyclobutane has a molecular weight of 237.14 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethoxy-2-propoxycyclobutane is sourced from PubChem (CID 107942786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).