2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

C13H7BrN2O4 — CID 737596

IUPAC2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1
InChIInChI=1S/C13H7BrN2O4/c14-11-4-3-9(19-11)13-16-15-12(20-13)7-1-2-8-10(5-7)18-6-17-8/h1-5H,6H2
InChIKeyUGFRFEQDUJGGAA-UHFFFAOYSA-N
MW335.11 g/mol
LogP3.49
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (PubChem CID 737596) has the molecular formula C13H7BrN2O4 and a molecular weight of 335.11 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
PubChem CID737596
Molecular FormulaC13H7BrN2O4
Molecular Weight335.11 g/mol
Exact Mass333.96
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1
InChIInChI=1S/C13H7BrN2O4/c14-11-4-3-9(19-11)13-16-15-12(20-13)7-1-2-8-10(5-7)18-6-17-8/h1-5H,6H2
InChIKeyUGFRFEQDUJGGAA-UHFFFAOYSA-N
XLogP3.49
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (CID 737596) is 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The InChIKey is UGFRFEQDUJGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O4/c14-11-4-3-9(19-11)13-16-15-12(20-13)7-1-2-8-10(5-7)18-6-17-8/h1-5H,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole has a molecular weight of 335.11 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).