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

C9H5IN2O3 — CID 112572224

IUPAC5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
SMILESIc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C9H5IN2O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2
InChIKeyIYSALBJPJFUKBL-UHFFFAOYSA-N
MW316.05 g/mol
LogP2.07
Rot. Bonds1

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

5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole (PubChem CID 112572224) has the molecular formula C9H5IN2O3 and a molecular weight of 316.05 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
PubChem CID112572224
Molecular FormulaC9H5IN2O3
Molecular Weight316.05 g/mol
Exact Mass315.93
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
SMILESIc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C9H5IN2O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2
InChIKeyIYSALBJPJFUKBL-UHFFFAOYSA-N
XLogP2.07
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
3-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazole
CID 112571996
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
5-(1,3-benzodioxol-5-yl)-3-(6-pyrazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 53171737
(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 94199986
5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83277971

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole (CID 112572224) is 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole is Ic1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole?
The InChIKey is IYSALBJPJFUKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O3/c10-9-11-8(15-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole has a molecular weight of 316.05 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole is sourced from PubChem (CID 112572224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).