4-(iodomethyl)oxane

C6H11IO — CID 2795507

IUPAC4-(iodomethyl)oxane
SMILESICC1CCOCC1
InChIInChI=1S/C6H11IO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
InChIKeyMQLFSPBSNWUXSO-UHFFFAOYSA-N
MW226.06 g/mol
LogP1.85
Rot. Bonds1

About 4-(iodomethyl)oxane

4-(iodomethyl)oxane (PubChem CID 2795507) has the molecular formula C6H11IO and a molecular weight of 226.06 g/mol. Its IUPAC name is 4-(iodomethyl)oxane.

Molecular Properties

Compound Name4-(iodomethyl)oxane
PubChem CID2795507
Molecular FormulaC6H11IO
Molecular Weight226.06 g/mol
Exact Mass225.99
IUPAC Name4-(iodomethyl)oxane
SMILESICC1CCOCC1
InChIInChI=1S/C6H11IO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
InChIKeyMQLFSPBSNWUXSO-UHFFFAOYSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)oxane?
The IUPAC name of 4-(iodomethyl)oxane (CID 2795507) is 4-(iodomethyl)oxane.
What is the SMILES notation for 4-(iodomethyl)oxane?
The canonical SMILES for 4-(iodomethyl)oxane is ICC1CCOCC1.
What is the InChIKey of 4-(iodomethyl)oxane?
The InChIKey is MQLFSPBSNWUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2.
What are the key properties of 4-(iodomethyl)oxane?
4-(iodomethyl)oxane has a molecular weight of 226.06 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)oxane is sourced from PubChem (CID 2795507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).