3-ethyl-3-(iodomethyl)dioxetane

C5H9IO2 — CID 174624378

IUPAC3-ethyl-3-(iodomethyl)dioxetane
SMILESCCC1(CI)COO1
InChIInChI=1S/C5H9IO2/c1-2-5(3-6)4-7-8-5/h2-4H2,1H3
InChIKeyNQNHHNFLMWMXMY-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.53
Rot. Bonds2

About 3-ethyl-3-(iodomethyl)dioxetane

3-ethyl-3-(iodomethyl)dioxetane (PubChem CID 174624378) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is 3-ethyl-3-(iodomethyl)dioxetane.

Molecular Properties

Compound Name3-ethyl-3-(iodomethyl)dioxetane
PubChem CID174624378
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Name3-ethyl-3-(iodomethyl)dioxetane
SMILESCCC1(CI)COO1
InChIInChI=1S/C5H9IO2/c1-2-5(3-6)4-7-8-5/h2-4H2,1H3
InChIKeyNQNHHNFLMWMXMY-UHFFFAOYSA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-3-methyl-1,2-dioxetane
CID 12951313
3-Ethyl-3-methyl-4-tritiodioxetane;yttrium
CID 59776199
3-Ethyl-3-methyl-4-tritiodioxetane
CID 59776200

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(iodomethyl)dioxetane?
The IUPAC name of 3-ethyl-3-(iodomethyl)dioxetane (CID 174624378) is 3-ethyl-3-(iodomethyl)dioxetane.
What is the SMILES notation for 3-ethyl-3-(iodomethyl)dioxetane?
The canonical SMILES for 3-ethyl-3-(iodomethyl)dioxetane is CCC1(CI)COO1.
What is the InChIKey of 3-ethyl-3-(iodomethyl)dioxetane?
The InChIKey is NQNHHNFLMWMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c1-2-5(3-6)4-7-8-5/h2-4H2,1H3.
What are the key properties of 3-ethyl-3-(iodomethyl)dioxetane?
3-ethyl-3-(iodomethyl)dioxetane has a molecular weight of 228.03 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(iodomethyl)dioxetane is sourced from PubChem (CID 174624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).