2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol

C13H15BrN2O2 — CID 55220902

IUPAC2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
SMILESCCC(O)C(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-11(17)8(2)13-15-12(16-18-13)9-4-6-10(14)7-5-9/h4-8,11,17H,3H2,1-2H3
InChIKeyZNBUHQLROSWYPR-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.37
Rot. Bonds4

About 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol (PubChem CID 55220902) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
PubChem CID55220902
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
SMILESCCC(O)C(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-11(17)8(2)13-15-12(16-18-13)9-4-6-10(14)7-5-9/h4-8,11,17H,3H2,1-2H3
InChIKeyZNBUHQLROSWYPR-UHFFFAOYSA-N
XLogP3.37
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 63560287
2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-ol
CID 55221009
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113453475
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbutanamide
CID 83280029
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 83280963
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55221114
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345437
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63561059

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol (CID 55220902) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol is CCC(O)C(C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
The InChIKey is ZNBUHQLROSWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-11(17)8(2)13-15-12(16-18-13)9-4-6-10(14)7-5-9/h4-8,11,17H,3H2,1-2H3.
What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol?
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol has a molecular weight of 311.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol is sourced from PubChem (CID 55220902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).