5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole

C9H9BrN2O2 — CID 62854734

IUPAC5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccco2)no1
InChIInChI=1S/C9H9BrN2O2/c1-2-6(10)9-11-8(12-14-9)7-4-3-5-13-7/h3-6H,2H2,1H3
InChIKeyDGQQXJPNJWVQBZ-UHFFFAOYSA-N
MW257.09 g/mol
LogP3.18
Rot. Bonds3

About 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole

5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 62854734) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID62854734
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccco2)no1
InChIInChI=1S/C9H9BrN2O2/c1-2-6(10)9-11-8(12-14-9)7-4-3-5-13-7/h3-6H,2H2,1H3
InChIKeyDGQQXJPNJWVQBZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 53.18
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 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole (CID 62854734) is 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole is CCC(Br)c1nc(-c2ccco2)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is DGQQXJPNJWVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-2-6(10)9-11-8(12-14-9)7-4-3-5-13-7/h3-6H,2H2,1H3.
What are the key properties of 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 257.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62854734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).