4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one

C11H12INO2 — CID 20827860

IUPAC4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one
SMILESO=C1CCC(O)(c2ccncc2I)CC1
InChIInChI=1S/C11H12INO2/c12-10-7-13-6-3-9(10)11(15)4-1-8(14)2-5-11/h3,6-7,15H,1-2,4-5H2
InChIKeyGDSOSLLYRNGRQF-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.02
Rot. Bonds1

About 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one

4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one (PubChem CID 20827860) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one
PubChem CID20827860
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Name4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one
SMILESO=C1CCC(O)(c2ccncc2I)CC1
InChIInChI=1S/C11H12INO2/c12-10-7-13-6-3-9(10)11(15)4-1-8(14)2-5-11/h3,6-7,15H,1-2,4-5H2
InChIKeyGDSOSLLYRNGRQF-UHFFFAOYSA-N
XLogP2.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one (CID 20827860) is 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one is O=C1CCC(O)(c2ccncc2I)CC1.
What is the InChIKey of 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one?
The InChIKey is GDSOSLLYRNGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c12-10-7-13-6-3-9(10)11(15)4-1-8(14)2-5-11/h3,6-7,15H,1-2,4-5H2.
What are the key properties of 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one?
4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one has a molecular weight of 317.13 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-iodo-4-pyridinyl)cyclohexan-1-one is sourced from PubChem (CID 20827860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).