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

C13H7BrIN3O2 — CID 136886099

IUPAC2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
SMILESOc1ccc(I)cc1-c1nc(-c2ncccc2Br)no1
InChIInChI=1S/C13H7BrIN3O2/c14-9-2-1-5-16-11(9)12-17-13(20-18-12)8-6-7(15)3-4-10(8)19/h1-6,19H
InChIKeyQTJWUPAYBJFUJM-UHFFFAOYSA-N
MW444.03 g/mol
LogP3.87
Rot. Bonds2

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

2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol (PubChem CID 136886099) has the molecular formula C13H7BrIN3O2 and a molecular weight of 444.03 g/mol. Its IUPAC name is 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol.

Molecular Properties

Compound Name2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
PubChem CID136886099
Molecular FormulaC13H7BrIN3O2
Molecular Weight444.03 g/mol
Exact Mass442.88
IUPAC Name2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
SMILESOc1ccc(I)cc1-c1nc(-c2ncccc2Br)no1
InChIInChI=1S/C13H7BrIN3O2/c14-9-2-1-5-16-11(9)12-17-13(20-18-12)8-6-7(15)3-4-10(8)19/h1-6,19H
InChIKeyQTJWUPAYBJFUJM-UHFFFAOYSA-N
XLogP3.87
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.03
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-chlorophenol
CID 106503442
4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886084
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886052
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
CID 135429377
2-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136715489
4-iodo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885977
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886124
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886075
5-chloro-2-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136847807
2-bromo-5-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938518
5-fluoro-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136905979

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The IUPAC name of 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol (CID 136886099) is 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol.
What is the SMILES notation for 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The canonical SMILES for 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol is Oc1ccc(I)cc1-c1nc(-c2ncccc2Br)no1.
What is the InChIKey of 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The InChIKey is QTJWUPAYBJFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrIN3O2/c14-9-2-1-5-16-11(9)12-17-13(20-18-12)8-6-7(15)3-4-10(8)19/h1-6,19H.
What are the key properties of 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol has a molecular weight of 444.03 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol is sourced from PubChem (CID 136886099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).