3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole

C11H11IN2O — CID 112572344

IUPAC3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CCc1nc(I)no1
InChIInChI=1S/C11H11IN2O/c1-8-4-2-3-5-9(8)6-7-10-13-11(12)14-15-10/h2-5H,6-7H2,1H3
InChIKeyYEDJAPJIHBFADV-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.77
Rot. Bonds3

About 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole

3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 112572344) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
PubChem CID112572344
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CCc1nc(I)no1
InChIInChI=1S/C11H11IN2O/c1-8-4-2-3-5-9(8)6-7-10-13-11(12)14-15-10/h2-5H,6-7H2,1H3
InChIKeyYEDJAPJIHBFADV-UHFFFAOYSA-N
XLogP2.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
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 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole (CID 112572344) is 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole is Cc1ccccc1CCc1nc(I)no1.
What is the InChIKey of 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is YEDJAPJIHBFADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-8-4-2-3-5-9(8)6-7-10-13-11(12)14-15-10/h2-5H,6-7H2,1H3.
What are the key properties of 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole?
3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 314.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 112572344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).