3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one

C13H13IN2O2 — CID 62939291

IUPAC3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2ccccc2I)c1=O
InChIInChI=1S/C13H13IN2O2/c1-9(2)16-8-7-15-12(13(16)17)18-11-6-4-3-5-10(11)14/h3-9H,1-2H3
InChIKeyZSKHXXAUXKQGLC-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.22
Rot. Bonds3

About 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one

3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one (PubChem CID 62939291) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one
PubChem CID62939291
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2ccccc2I)c1=O
InChIInChI=1S/C13H13IN2O2/c1-9(2)16-8-7-15-12(13(16)17)18-11-6-4-3-5-10(11)14/h3-9H,1-2H3
InChIKeyZSKHXXAUXKQGLC-UHFFFAOYSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one (CID 62939291) is 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(Oc2ccccc2I)c1=O.
What is the InChIKey of 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one?
The InChIKey is ZSKHXXAUXKQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-9(2)16-8-7-15-12(13(16)17)18-11-6-4-3-5-10(11)14/h3-9H,1-2H3.
What are the key properties of 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one?
3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one has a molecular weight of 356.16 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62939291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).