3-(bromomethyl)oxetane-3-carbaldehyde;ethane

C9H19BrO2 — CID 177229417

IUPAC3-(bromomethyl)oxetane-3-carbaldehyde;ethane
SMILESCC.CC.O=CC1(CBr)COC1
InChIInChI=1S/C5H7BrO2.2C2H6/c6-1-5(2-7)3-8-4-5;2*1-2/h2H,1,3-4H2;2*1-2H3
InChIKeySIIBZVFOPHGYIM-UHFFFAOYSA-N
MW239.15 g/mol
LogP2.65
Rot. Bonds2

About 3-(bromomethyl)oxetane-3-carbaldehyde;ethane

3-(bromomethyl)oxetane-3-carbaldehyde;ethane (PubChem CID 177229417) has the molecular formula C9H19BrO2 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-(bromomethyl)oxetane-3-carbaldehyde;ethane.

Molecular Properties

Compound Name3-(bromomethyl)oxetane-3-carbaldehyde;ethane
PubChem CID177229417
Molecular FormulaC9H19BrO2
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Name3-(bromomethyl)oxetane-3-carbaldehyde;ethane
SMILESCC.CC.O=CC1(CBr)COC1
InChIInChI=1S/C5H7BrO2.2C2H6/c6-1-5(2-7)3-8-4-5;2*1-2/h2H,1,3-4H2;2*1-2H3
InChIKeySIIBZVFOPHGYIM-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)oxetane-3-carbaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)oxetane-3-carbaldehyde;ethane?
The IUPAC name of 3-(bromomethyl)oxetane-3-carbaldehyde;ethane (CID 177229417) is 3-(bromomethyl)oxetane-3-carbaldehyde;ethane.
What is the SMILES notation for 3-(bromomethyl)oxetane-3-carbaldehyde;ethane?
The canonical SMILES for 3-(bromomethyl)oxetane-3-carbaldehyde;ethane is CC.CC.O=CC1(CBr)COC1.
What is the InChIKey of 3-(bromomethyl)oxetane-3-carbaldehyde;ethane?
The InChIKey is SIIBZVFOPHGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2.2C2H6/c6-1-5(2-7)3-8-4-5;2*1-2/h2H,1,3-4H2;2*1-2H3.
What are the key properties of 3-(bromomethyl)oxetane-3-carbaldehyde;ethane?
3-(bromomethyl)oxetane-3-carbaldehyde;ethane has a molecular weight of 239.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)oxetane-3-carbaldehyde;ethane is sourced from PubChem (CID 177229417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).