2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C7H7IO3 — CID 72775812

IUPAC2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(I)C3CC1C2O3
InChIInChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2
InChIKeyRKMPAOIJAUYXRD-UHFFFAOYSA-N
MW266.03 g/mol
LogP0.50
Rot. Bonds

About 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 72775812) has the molecular formula C7H7IO3 and a molecular weight of 266.03 g/mol. Its IUPAC name is 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID72775812
Molecular FormulaC7H7IO3
Molecular Weight266.03 g/mol
Exact Mass265.94
IUPAC Name2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(I)C3CC1C2O3
InChIInChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2
InChIKeyRKMPAOIJAUYXRD-UHFFFAOYSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.03
LogP ≤ 50.50
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 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 72775812) is 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2C(I)C3CC1C2O3.
What is the InChIKey of 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RKMPAOIJAUYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2.
What are the key properties of 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 266.03 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 72775812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).