5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole

C12H13IN2O — CID 112572364

IUPAC5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccccc1-c1nc(I)no1
InChIInChI=1S/C12H13IN2O/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3
InChIKeySNAUQQKLRDXBAI-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.64
Rot. Bonds1

About 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole

5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole (PubChem CID 112572364) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole
PubChem CID112572364
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccccc1-c1nc(I)no1
InChIInChI=1S/C12H13IN2O/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3
InChIKeySNAUQQKLRDXBAI-UHFFFAOYSA-N
XLogP3.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-(2-iodophenyl)-1,2,4-oxadiazole
CID 112572229
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
2-(2-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 150681431
3-bromo-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 112571512
3-chloro-5-(2-iodophenyl)-1,2,4-oxadiazole
CID 112571847
2,4-bis(2-tert-butylphenyl)-6-methyl-1,3,5-triazine
CID 168805971
3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326504
2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115079288
2-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334113
3-iodo-5-quinolin-2-yl-1,2,4-oxadiazole
CID 112572320
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
1-tert-butyl-2-iodobenzene
CID 637957

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole?
The IUPAC name of 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole (CID 112572364) is 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole is CC(C)(C)c1ccccc1-c1nc(I)no1.
What is the InChIKey of 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole?
The InChIKey is SNAUQQKLRDXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3.
What are the key properties of 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole?
5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole has a molecular weight of 328.15 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylphenyl)-3-iodo-1,2,4-oxadiazole is sourced from PubChem (CID 112572364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).