2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole

C12H13BrN2O3 — CID 163920305

IUPAC2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(-c2c(OC)cc(Br)cc2OC)o1
InChIInChI=1S/C12H13BrN2O3/c1-4-10-14-15-12(18-10)11-8(16-2)5-7(13)6-9(11)17-3/h5-6H,4H2,1-3H3
InChIKeyQZWHDMQEJAZHFU-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole

2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole (PubChem CID 163920305) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole
PubChem CID163920305
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(-c2c(OC)cc(Br)cc2OC)o1
InChIInChI=1S/C12H13BrN2O3/c1-4-10-14-15-12(18-10)11-8(16-2)5-7(13)6-9(11)17-3/h5-6H,4H2,1-3H3
InChIKeyQZWHDMQEJAZHFU-UHFFFAOYSA-N
XLogP3.08
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole (CID 163920305) is 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole is CCc1nnc(-c2c(OC)cc(Br)cc2OC)o1.
What is the InChIKey of 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole?
The InChIKey is QZWHDMQEJAZHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-4-10-14-15-12(18-10)11-8(16-2)5-7(13)6-9(11)17-3/h5-6H,4H2,1-3H3.
What are the key properties of 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole?
2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole has a molecular weight of 313.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethoxyphenyl)-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 163920305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).