3-(iodomethyl)-1,4-dioxepan-5-one

C6H9IO3 — CID 10083712

IUPAC3-(iodomethyl)-1,4-dioxepan-5-one
SMILESO=C1CCOCC(CI)O1
InChIInChI=1S/C6H9IO3/c7-3-5-4-9-2-1-6(8)10-5/h5H,1-4H2
InChIKeyARPGZEKVNPZQFQ-UHFFFAOYSA-N
MW256.04 g/mol
LogP0.75
Rot. Bonds1

About 3-(iodomethyl)-1,4-dioxepan-5-one

3-(iodomethyl)-1,4-dioxepan-5-one (PubChem CID 10083712) has the molecular formula C6H9IO3 and a molecular weight of 256.04 g/mol. Its IUPAC name is 3-(iodomethyl)-1,4-dioxepan-5-one.

Molecular Properties

Compound Name3-(iodomethyl)-1,4-dioxepan-5-one
PubChem CID10083712
Molecular FormulaC6H9IO3
Molecular Weight256.04 g/mol
Exact Mass255.96
IUPAC Name3-(iodomethyl)-1,4-dioxepan-5-one
SMILESO=C1CCOCC(CI)O1
InChIInChI=1S/C6H9IO3/c7-3-5-4-9-2-1-6(8)10-5/h5H,1-4H2
InChIKeyARPGZEKVNPZQFQ-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.04
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(iodomethyl)-1,4-dioxepan-5-one?
The IUPAC name of 3-(iodomethyl)-1,4-dioxepan-5-one (CID 10083712) is 3-(iodomethyl)-1,4-dioxepan-5-one.
What is the SMILES notation for 3-(iodomethyl)-1,4-dioxepan-5-one?
The canonical SMILES for 3-(iodomethyl)-1,4-dioxepan-5-one is O=C1CCOCC(CI)O1.
What is the InChIKey of 3-(iodomethyl)-1,4-dioxepan-5-one?
The InChIKey is ARPGZEKVNPZQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO3/c7-3-5-4-9-2-1-6(8)10-5/h5H,1-4H2.
What are the key properties of 3-(iodomethyl)-1,4-dioxepan-5-one?
3-(iodomethyl)-1,4-dioxepan-5-one has a molecular weight of 256.04 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-1,4-dioxepan-5-one is sourced from PubChem (CID 10083712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).