3-(3-iodophenoxy)cyclohexan-1-one

C12H13IO2 — CID 79618708

IUPAC3-(3-iodophenoxy)cyclohexan-1-one
SMILESO=C1CCCC(Oc2cccc(I)c2)C1
InChIInChI=1S/C12H13IO2/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1,3,5,7,12H,2,4,6,8H2
InChIKeyUMSNTOZNQXSOSN-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.18
Rot. Bonds2

About 3-(3-iodophenoxy)cyclohexan-1-one

3-(3-iodophenoxy)cyclohexan-1-one (PubChem CID 79618708) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-(3-iodophenoxy)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-iodophenoxy)cyclohexan-1-one
PubChem CID79618708
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name3-(3-iodophenoxy)cyclohexan-1-one
SMILESO=C1CCCC(Oc2cccc(I)c2)C1
InChIInChI=1S/C12H13IO2/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1,3,5,7,12H,2,4,6,8H2
InChIKeyUMSNTOZNQXSOSN-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenoxy)cyclohexan-1-one?
The IUPAC name of 3-(3-iodophenoxy)cyclohexan-1-one (CID 79618708) is 3-(3-iodophenoxy)cyclohexan-1-one.
What is the SMILES notation for 3-(3-iodophenoxy)cyclohexan-1-one?
The canonical SMILES for 3-(3-iodophenoxy)cyclohexan-1-one is O=C1CCCC(Oc2cccc(I)c2)C1.
What is the InChIKey of 3-(3-iodophenoxy)cyclohexan-1-one?
The InChIKey is UMSNTOZNQXSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c13-9-3-1-5-11(7-9)15-12-6-2-4-10(14)8-12/h1,3,5,7,12H,2,4,6,8H2.
What are the key properties of 3-(3-iodophenoxy)cyclohexan-1-one?
3-(3-iodophenoxy)cyclohexan-1-one has a molecular weight of 316.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenoxy)cyclohexan-1-one is sourced from PubChem (CID 79618708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).