6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one

C15H14I2O — CID 172505255

IUPAC6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one
SMILESO=C1c2cc(I)cc(I)c2CC2C3CCC(C3)C12
InChIInChI=1S/C15H14I2O/c16-9-4-12-11(13(17)5-9)6-10-7-1-2-8(3-7)14(10)15(12)18/h4-5,7-8,10,14H,1-3,6H2
InChIKeyJSKHIAWYXFJIAK-UHFFFAOYSA-N
MW464.08 g/mol
LogP4.30
Rot. Bonds

About 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one

6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one (PubChem CID 172505255) has the molecular formula C15H14I2O and a molecular weight of 464.08 g/mol. Its IUPAC name is 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one.

Molecular Properties

Compound Name6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one
PubChem CID172505255
Molecular FormulaC15H14I2O
Molecular Weight464.08 g/mol
Exact Mass463.91
IUPAC Name6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one
SMILESO=C1c2cc(I)cc(I)c2CC2C3CCC(C3)C12
InChIInChI=1S/C15H14I2O/c16-9-4-12-11(13(17)5-9)6-10-7-1-2-8(3-7)14(10)15(12)18/h4-5,7-8,10,14H,1-3,6H2
InChIKeyJSKHIAWYXFJIAK-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.08
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one?
The IUPAC name of 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one (CID 172505255) is 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one.
What is the SMILES notation for 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one?
The canonical SMILES for 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one is O=C1c2cc(I)cc(I)c2CC2C3CCC(C3)C12.
What is the InChIKey of 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one?
The InChIKey is JSKHIAWYXFJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14I2O/c16-9-4-12-11(13(17)5-9)6-10-7-1-2-8(3-7)14(10)15(12)18/h4-5,7-8,10,14H,1-3,6H2.
What are the key properties of 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one?
6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one has a molecular weight of 464.08 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one is sourced from PubChem (CID 172505255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).