4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C14H13BrN2O3 — CID 136871125

IUPAC4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C14H13BrN2O3/c15-7-1-3-11(18)9(5-7)14-16-13(17-20-14)10-6-8-2-4-12(10)19-8/h1,3,5,8,10,12,18H,2,4,6H2
InChIKeyKXLOOPFFTXVUJH-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.24
Rot. Bonds2

About 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136871125) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136871125
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C14H13BrN2O3/c15-7-1-3-11(18)9(5-7)14-16-13(17-20-14)10-6-8-2-4-12(10)19-8/h1,3,5,8,10,12,18H,2,4,6H2
InChIKeyKXLOOPFFTXVUJH-UHFFFAOYSA-N
XLogP3.24
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928419
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872268
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525202
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885767
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136700964
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
1-[4-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]piperidine-3-carboxamide
CID 167927680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136871125) is 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(Br)cc1-c1nc(C2CC3CCC2O3)no1.
What is the InChIKey of 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is KXLOOPFFTXVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-7-1-3-11(18)9(5-7)14-16-13(17-20-14)10-6-8-2-4-12(10)19-8/h1,3,5,8,10,12,18H,2,4,6H2.
What are the key properties of 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 337.17 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).