2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

C13H13BrN2O3 — CID 107037383

IUPAC2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1cc(-c2nc(C3CCCOC3)no2)ccc1Br
InChIInChI=1S/C13H13BrN2O3/c14-10-4-3-8(6-11(10)17)13-15-12(16-19-13)9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyFMSYLJBHNANANS-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.10
Rot. Bonds2

About 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 107037383) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID107037383
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1cc(-c2nc(C3CCCOC3)no2)ccc1Br
InChIInChI=1S/C13H13BrN2O3/c14-10-4-3-8(6-11(10)17)13-15-12(16-19-13)9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyFMSYLJBHNANANS-UHFFFAOYSA-N
XLogP3.10
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 107813760
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3-[(3R)-oxolan-3-yl]-5-quinoxalin-6-yl-1,2,4-oxadiazole
CID 97436994
2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712744
2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938539
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
5-(1H-indol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97455316
2-bromo-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938053
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
3-[(3R)-oxolan-3-yl]-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
CID 97455442
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732351
5-(4-ethylphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97443285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 107037383) is 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is Oc1cc(-c2nc(C3CCCOC3)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is FMSYLJBHNANANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-10-4-3-8(6-11(10)17)13-15-12(16-19-13)9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 325.16 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 107037383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).