3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C11H11BrN2O4 — CID 112571736

IUPAC3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(OC)c(-c2nc(Br)no2)cc1OC
InChIInChI=1S/C11H11BrN2O4/c1-15-7-5-9(17-3)8(16-2)4-6(7)10-13-11(12)14-18-10/h4-5H,1-3H3
InChIKeyZPAQMJMRIQTDME-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.52
Rot. Bonds4

About 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 112571736) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID112571736
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(OC)c(-c2nc(Br)no2)cc1OC
InChIInChI=1S/C11H11BrN2O4/c1-15-7-5-9(17-3)8(16-2)4-6(7)10-13-11(12)14-18-10/h4-5H,1-3H3
InChIKeyZPAQMJMRIQTDME-UHFFFAOYSA-N
XLogP2.52
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 112571736) is 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(OC)c(-c2nc(Br)no2)cc1OC.
What is the InChIKey of 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZPAQMJMRIQTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-15-7-5-9(17-3)8(16-2)4-6(7)10-13-11(12)14-18-10/h4-5H,1-3H3.
What are the key properties of 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 315.12 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).