2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

C9H9BrN2O2 — CID 81222711

IUPAC2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CBr)o2)c(C)o1
InChIInChI=1S/C9H9BrN2O2/c1-5-3-7(6(2)13-5)9-12-11-8(4-10)14-9/h3H,4H2,1-2H3
InChIKeyBGTZSCRJGRJBMP-UHFFFAOYSA-N
MW257.09 g/mol
LogP2.84
Rot. Bonds2

About 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 81222711) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID81222711
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CBr)o2)c(C)o1
InChIInChI=1S/C9H9BrN2O2/c1-5-3-7(6(2)13-5)9-12-11-8(4-10)14-9/h3H,4H2,1-2H3
InChIKeyBGTZSCRJGRJBMP-UHFFFAOYSA-N
XLogP2.84
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (CID 81222711) is 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CBr)o2)c(C)o1.
What is the InChIKey of 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is BGTZSCRJGRJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-5-3-7(6(2)13-5)9-12-11-8(4-10)14-9/h3H,4H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 257.09 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 81222711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).