3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole

C13H13BrN2O3 — CID 4888857

IUPAC3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Br)cc1-c1noc(C2CCCO2)n1
InChIInChI=1S/C13H13BrN2O3/c1-17-10-5-4-8(14)7-9(10)12-15-13(19-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyQRPYDSQAYKWWOS-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.36
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole

3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole (PubChem CID 4888857) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
PubChem CID4888857
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Br)cc1-c1noc(C2CCCO2)n1
InChIInChI=1S/C13H13BrN2O3/c1-17-10-5-4-8(14)7-9(10)12-15-13(19-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyQRPYDSQAYKWWOS-UHFFFAOYSA-N
XLogP3.36
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole
CID 100688724
5-cyclobutyl-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 165475619
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
5-[(2R)-oxolan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95953302
3-(5-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624437
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 53044941
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
3-(2,5-dimethoxyphenyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 95733041
3-(5-chloro-2-methoxyphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 102538095
3-[4-(2-methoxyethoxy)phenyl]-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 95314954
3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 82489906
1-(5-bromo-2-methoxyphenyl)-2-(oxolan-2-yl)ethanamine
CID 65154803

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole (CID 4888857) is 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole is COc1ccc(Br)cc1-c1noc(C2CCCO2)n1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is QRPYDSQAYKWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-17-10-5-4-8(14)7-9(10)12-15-13(19-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole?
3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 325.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 4888857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).