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

C13H15BrN2O2 — CID 136701102

IUPAC4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)Cc1noc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyJQDWTNSNOKUFCQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.79
Rot. Bonds2

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

4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136701102) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136701102
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)Cc1noc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyJQDWTNSNOKUFCQ-UHFFFAOYSA-N
XLogP3.79
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011382
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406
2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938517
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136905965
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
CID 114103800
4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885803
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
4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701140
4-bromo-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885778
2-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 114375340
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136701102) is 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(C)Cc1noc(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is JQDWTNSNOKUFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3.
What are the key properties of 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 311.18 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136701102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).