4-(iodomethyl)-1,3-dioxan-2-one

C5H7IO3 — CID 150028577

IUPAC4-(iodomethyl)-1,3-dioxan-2-one
SMILESO=C1OCCC(CI)O1
InChIInChI=1S/C5H7IO3/c6-3-4-1-2-8-5(7)9-4/h4H,1-3H2
InChIKeyDGTOWBUZVVFKAI-UHFFFAOYSA-N
MW242.01 g/mol
LogP1.35
Rot. Bonds1

About 4-(iodomethyl)-1,3-dioxan-2-one

4-(iodomethyl)-1,3-dioxan-2-one (PubChem CID 150028577) has the molecular formula C5H7IO3 and a molecular weight of 242.01 g/mol. Its IUPAC name is 4-(iodomethyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(iodomethyl)-1,3-dioxan-2-one
PubChem CID150028577
Molecular FormulaC5H7IO3
Molecular Weight242.01 g/mol
Exact Mass241.94
IUPAC Name4-(iodomethyl)-1,3-dioxan-2-one
SMILESO=C1OCCC(CI)O1
InChIInChI=1S/C5H7IO3/c6-3-4-1-2-8-5(7)9-4/h4H,1-3H2
InChIKeyDGTOWBUZVVFKAI-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 51.35
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 4-(iodomethyl)-1,3-dioxan-2-one?
The IUPAC name of 4-(iodomethyl)-1,3-dioxan-2-one (CID 150028577) is 4-(iodomethyl)-1,3-dioxan-2-one.
What is the SMILES notation for 4-(iodomethyl)-1,3-dioxan-2-one?
The canonical SMILES for 4-(iodomethyl)-1,3-dioxan-2-one is O=C1OCCC(CI)O1.
What is the InChIKey of 4-(iodomethyl)-1,3-dioxan-2-one?
The InChIKey is DGTOWBUZVVFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO3/c6-3-4-1-2-8-5(7)9-4/h4H,1-3H2.
What are the key properties of 4-(iodomethyl)-1,3-dioxan-2-one?
4-(iodomethyl)-1,3-dioxan-2-one has a molecular weight of 242.01 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1,3-dioxan-2-one is sourced from PubChem (CID 150028577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).