5-iodopentan-2-one

C5H9IO — CID 538269

IUPAC5-iodopentan-2-one
SMILESCC(=O)CCCI
InChIInChI=1S/C5H9IO/c1-5(7)3-2-4-6/h2-4H2,1H3
InChIKeyRZXWNQYIRHMNTQ-UHFFFAOYSA-N
MW212.03 g/mol
LogP1.79
Rot. Bonds3

About 5-iodopentan-2-one

5-iodopentan-2-one (PubChem CID 538269) has the molecular formula C5H9IO and a molecular weight of 212.03 g/mol. Its IUPAC name is 5-iodopentan-2-one.

Molecular Properties

Compound Name5-iodopentan-2-one
PubChem CID538269
Molecular FormulaC5H9IO
Molecular Weight212.03 g/mol
Exact Mass211.97
IUPAC Name5-iodopentan-2-one
SMILESCC(=O)CCCI
InChIInChI=1S/C5H9IO/c1-5(7)3-2-4-6/h2-4H2,1H3
InChIKeyRZXWNQYIRHMNTQ-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-iodopentan-2-one?
The IUPAC name of 5-iodopentan-2-one (CID 538269) is 5-iodopentan-2-one.
What is the SMILES notation for 5-iodopentan-2-one?
The canonical SMILES for 5-iodopentan-2-one is CC(=O)CCCI.
What is the InChIKey of 5-iodopentan-2-one?
The InChIKey is RZXWNQYIRHMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO/c1-5(7)3-2-4-6/h2-4H2,1H3.
What are the key properties of 5-iodopentan-2-one?
5-iodopentan-2-one has a molecular weight of 212.03 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodopentan-2-one is sourced from PubChem (CID 538269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).