3-iodo-5-octyl-1,2,4-oxadiazole

C10H17IN2O — CID 112572300

IUPAC3-iodo-5-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1nc(I)no1
InChIInChI=1S/C10H17IN2O/c1-2-3-4-5-6-7-8-9-12-10(11)13-14-9/h2-8H2,1H3
InChIKeyXJCOCURFLNOLTK-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.58
Rot. Bonds7

About 3-iodo-5-octyl-1,2,4-oxadiazole

3-iodo-5-octyl-1,2,4-oxadiazole (PubChem CID 112572300) has the molecular formula C10H17IN2O and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-iodo-5-octyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-iodo-5-octyl-1,2,4-oxadiazole
PubChem CID112572300
Molecular FormulaC10H17IN2O
Molecular Weight308.16 g/mol
Exact Mass308.04
IUPAC Name3-iodo-5-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1nc(I)no1
InChIInChI=1S/C10H17IN2O/c1-2-3-4-5-6-7-8-9-12-10(11)13-14-9/h2-8H2,1H3
InChIKeyXJCOCURFLNOLTK-UHFFFAOYSA-N
XLogP3.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-octyl-1,2,4-oxadiazole?
The IUPAC name of 3-iodo-5-octyl-1,2,4-oxadiazole (CID 112572300) is 3-iodo-5-octyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-iodo-5-octyl-1,2,4-oxadiazole?
The canonical SMILES for 3-iodo-5-octyl-1,2,4-oxadiazole is CCCCCCCCc1nc(I)no1.
What is the InChIKey of 3-iodo-5-octyl-1,2,4-oxadiazole?
The InChIKey is XJCOCURFLNOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2O/c1-2-3-4-5-6-7-8-9-12-10(11)13-14-9/h2-8H2,1H3.
What are the key properties of 3-iodo-5-octyl-1,2,4-oxadiazole?
3-iodo-5-octyl-1,2,4-oxadiazole has a molecular weight of 308.16 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-octyl-1,2,4-oxadiazole is sourced from PubChem (CID 112572300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).