3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole

C9H9IN2O2 — CID 112572451

IUPAC3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
SMILESCc1oc(C)c(-c2nc(I)no2)c1C
InChIInChI=1S/C9H9IN2O2/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h1-3H3
InChIKeyLXQBBGXCDHQIFX-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.86
Rot. Bonds1

About 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole

3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole (PubChem CID 112572451) has the molecular formula C9H9IN2O2 and a molecular weight of 304.09 g/mol. Its IUPAC name is 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
PubChem CID112572451
Molecular FormulaC9H9IN2O2
Molecular Weight304.09 g/mol
Exact Mass303.97
IUPAC Name3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
SMILESCc1oc(C)c(-c2nc(I)no2)c1C
InChIInChI=1S/C9H9IN2O2/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h1-3H3
InChIKeyLXQBBGXCDHQIFX-UHFFFAOYSA-N
XLogP2.86
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-4-yl-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 65152538
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
3-pyrrolidin-2-yl-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 65152589
5-(3-chloro-5-methylphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572269
3-iodo-5-(5-methylfuran-3-yl)-1,2,4-oxadiazole
CID 114822769
5-(3,5-dimethoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572230
3-iodo-5-(2-iodophenyl)-1,2,4-oxadiazole
CID 112572229
4-(trifluoromethyl)-2-(2,4,5-trimethylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 103199343
5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572364
N-methyl-1-[5-(2,4,5-trimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 65152396
ethane;2,3,4,5-tetramethylfuran
CID 142814596
5-(5-bromo-1-methylpyrazol-4-yl)-3-iodo-1,2,4-oxadiazole
CID 130685221

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole (CID 112572451) is 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole is Cc1oc(C)c(-c2nc(I)no2)c1C.
What is the InChIKey of 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The InChIKey is LXQBBGXCDHQIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O2/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h1-3H3.
What are the key properties of 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole has a molecular weight of 304.09 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 112572451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).