5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol

C13H15IN2O2 — CID 114103800

IUPAC5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
SMILESCC(C)(C)Cc1noc(-c2ccc(I)c(O)c2)n1
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3
InChIKeyJNHMECTWUHOJEE-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.64
Rot. Bonds2

About 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol

5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol (PubChem CID 114103800) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol.

Molecular Properties

Compound Name5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
PubChem CID114103800
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Name5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
SMILESCC(C)(C)Cc1noc(-c2ccc(I)c(O)c2)n1
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3
InChIKeyJNHMECTWUHOJEE-UHFFFAOYSA-N
XLogP3.64
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938517
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011382
5-(2,3-dihydro-1H-indol-5-yl)-3-(2,2-dimethylpropyl)-1,2,4-oxadiazole
CID 63891268
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 63892343
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986
2-bromo-5-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 104938437
1-[5-(3-chloro-4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 103211770
2-methyl-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63846099
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol?
The IUPAC name of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol (CID 114103800) is 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol.
What is the SMILES notation for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol?
The canonical SMILES for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol is CC(C)(C)Cc1noc(-c2ccc(I)c(O)c2)n1.
What is the InChIKey of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol?
The InChIKey is JNHMECTWUHOJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3.
What are the key properties of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol?
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol has a molecular weight of 358.18 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol is sourced from PubChem (CID 114103800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).