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

C13H13BrN2O2 — CID 136700964

IUPAC5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1(C)CC1c1noc(-c2ccc(Br)cc2O)n1
InChIInChI=1S/C13H13BrN2O2/c1-13(2)6-9(13)11-15-12(18-16-11)8-4-3-7(14)5-10(8)17/h3-5,9,17H,6H2,1-2H3
InChIKeyXUDIBBHIODUEHX-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.72
Rot. Bonds2

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

5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136700964) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136700964
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC1(C)CC1c1noc(-c2ccc(Br)cc2O)n1
InChIInChI=1S/C13H13BrN2O2/c1-13(2)6-9(13)11-15-12(18-16-11)8-4-3-7(14)5-10(8)17/h3-5,9,17H,6H2,1-2H3
InChIKeyXUDIBBHIODUEHX-UHFFFAOYSA-N
XLogP3.72
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136889877
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114016525
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107925252
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65400419
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
2-[4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 107925177
5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136700964) is 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol is CC1(C)CC1c1noc(-c2ccc(Br)cc2O)n1.
What is the InChIKey of 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is XUDIBBHIODUEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-13(2)6-9(13)11-15-12(18-16-11)8-4-3-7(14)5-10(8)17/h3-5,9,17H,6H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol?
5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 309.16 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).