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

C13H15BrN2O2 — CID 104938517

IUPAC2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)Cc1noc(-c2ccc(Br)c(O)c2)n1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3
InChIKeyQQTWNXXKKFMFCZ-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.79
Rot. Bonds2

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

2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 104938517) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID104938517
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)Cc1noc(-c2ccc(Br)c(O)c2)n1
InChIInChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3
InChIKeyQQTWNXXKKFMFCZ-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

5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
CID 114103800
2-bromo-5-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 104938437
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
2-bromo-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104937955
2-bromo-5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 104937973
2-bromo-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938026
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011382
2-bromo-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104937985
5-(2,3-dihydro-1H-indol-5-yl)-3-(2,2-dimethylpropyl)-1,2,4-oxadiazole
CID 63891268
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 104938517) is 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(C)Cc1noc(-c2ccc(Br)c(O)c2)n1.
What is the InChIKey of 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is QQTWNXXKKFMFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2,3)7-11-15-12(18-16-11)8-4-5-9(14)10(17)6-8/h4-6,17H,7H2,1-3H3.
What are the key properties of 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
2-bromo-5-[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 2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 104938517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).