3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane

C7H11Cl2IO2 — CID 102607708

IUPAC3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane
SMILESClCC(I)C(CCl)OC1COC1
InChIInChI=1S/C7H11Cl2IO2/c8-1-6(10)7(2-9)12-5-3-11-4-5/h5-7H,1-4H2
InChIKeyBKAUUHXTQQAVAX-UHFFFAOYSA-N
MW324.97 g/mol
LogP2.05
Rot. Bonds5

About 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane

3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane (PubChem CID 102607708) has the molecular formula C7H11Cl2IO2 and a molecular weight of 324.97 g/mol. Its IUPAC name is 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane.

Molecular Properties

Compound Name3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane
PubChem CID102607708
Molecular FormulaC7H11Cl2IO2
Molecular Weight324.97 g/mol
Exact Mass323.92
IUPAC Name3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane
SMILESClCC(I)C(CCl)OC1COC1
InChIInChI=1S/C7H11Cl2IO2/c8-1-6(10)7(2-9)12-5-3-11-4-5/h5-7H,1-4H2
InChIKeyBKAUUHXTQQAVAX-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.97
LogP ≤ 52.05
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'}

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Related Compounds

3-[(1-Chloro-3-iodo-2-methylpropan-2-yl)oxy]oxetane
CID 102607663
1,4-Dichloro-2-[(1-ethoxypropan-2-yl)oxy]-3-iodobutane
CID 103490031
1,4-Dichloro-2-(2-ethoxyethoxy)-3-iodobutane
CID 114772603
1,4-Dichloro-2-iodo-3-[2-(propan-2-yloxy)ethoxy]butane
CID 114773047
1,4-Dichloro-2-iodo-3-(2-methoxyethoxy)butane
CID 114773127
1,4-Dichloro-2-iodo-3-(2-propoxyethoxy)butane
CID 114774127
1,4-Dichloro-2-iodo-3-[(1-methoxypropan-2-yl)oxy]butane
CID 114774228
1,4-Dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane
CID 114775130
{2-[(1,4-Dichloro-3-iodobutan-2-yl)oxy]ethoxy}cyclopropane
CID 165489601
{2-[(1,4-Dichloro-3-iodobutan-2-yl)oxy]ethoxy}cyclobutane
CID 165493512

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane?
The IUPAC name of 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane (CID 102607708) is 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane.
What is the SMILES notation for 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane?
The canonical SMILES for 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane is ClCC(I)C(CCl)OC1COC1.
What is the InChIKey of 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane?
The InChIKey is BKAUUHXTQQAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2IO2/c8-1-6(10)7(2-9)12-5-3-11-4-5/h5-7H,1-4H2.
What are the key properties of 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane?
3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane has a molecular weight of 324.97 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dichloro-3-iodobutan-2-yl)oxyoxetane is sourced from PubChem (CID 102607708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).