4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C10H9IO — CID 166475454

IUPAC4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(I)=CC2C3C=CC(C3)C12
InChIInChI=1S/C10H9IO/c11-8-4-7-5-1-2-6(3-5)9(7)10(8)12/h1-2,4-7,9H,3H2
InChIKeyPUPRGIYLRDIWHI-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.33
Rot. Bonds

About 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 166475454) has the molecular formula C10H9IO and a molecular weight of 272.09 g/mol. Its IUPAC name is 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID166475454
Molecular FormulaC10H9IO
Molecular Weight272.09 g/mol
Exact Mass271.97
IUPAC Name4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(I)=CC2C3C=CC(C3)C12
InChIInChI=1S/C10H9IO/c11-8-4-7-5-1-2-6(3-5)9(7)10(8)12/h1-2,4-7,9H,3H2
InChIKeyPUPRGIYLRDIWHI-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 166475454) is 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(I)=CC2C3C=CC(C3)C12.
What is the InChIKey of 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is PUPRGIYLRDIWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO/c11-8-4-7-5-1-2-6(3-5)9(7)10(8)12/h1-2,4-7,9H,3H2.
What are the key properties of 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 272.09 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 166475454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).