1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol

C12H12BrIN2O2 — CID 104704260

IUPAC1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2cc(Br)ccc2I)n1
InChIInChI=1S/C12H12BrIN2O2/c1-2-3-10(17)11-15-12(18-16-11)8-6-7(13)4-5-9(8)14/h4-6,10,17H,2-3H2,1H3
InChIKeyGLVHIQFRBJLHKG-UHFFFAOYSA-N
MW423.05 g/mol
LogP3.94
Rot. Bonds4

About 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol

1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (PubChem CID 104704260) has the molecular formula C12H12BrIN2O2 and a molecular weight of 423.05 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
PubChem CID104704260
Molecular FormulaC12H12BrIN2O2
Molecular Weight423.05 g/mol
Exact Mass421.91
IUPAC Name1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2cc(Br)ccc2I)n1
InChIInChI=1S/C12H12BrIN2O2/c1-2-3-10(17)11-15-12(18-16-11)8-6-7(13)4-5-9(8)14/h4-6,10,17H,2-3H2,1H3
InChIKeyGLVHIQFRBJLHKG-UHFFFAOYSA-N
XLogP3.94
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.05
LogP ≤ 53.94
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

1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443214
1-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096579
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443207
1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096524
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-1-ol
CID 103096497
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704277
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
1-[5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096517
1-[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096462
1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096543
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The IUPAC name of 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (CID 104704260) is 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The canonical SMILES for 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is CCCC(O)c1noc(-c2cc(Br)ccc2I)n1.
What is the InChIKey of 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The InChIKey is GLVHIQFRBJLHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2/c1-2-3-10(17)11-15-12(18-16-11)8-6-7(13)4-5-9(8)14/h4-6,10,17H,2-3H2,1H3.
What are the key properties of 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol has a molecular weight of 423.05 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is sourced from PubChem (CID 104704260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).