2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole

C9H15BrN2O — CID 62855246

IUPAC2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole
SMILESCCCCc1nnc(C(Br)CC)o1
InChIInChI=1S/C9H15BrN2O/c1-3-5-6-8-11-12-9(13-8)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyMGDQITIJRNCAQE-UHFFFAOYSA-N
MW247.14 g/mol
LogP3.26
Rot. Bonds5

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

2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole (PubChem CID 62855246) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole
PubChem CID62855246
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole
SMILESCCCCc1nnc(C(Br)CC)o1
InChIInChI=1S/C9H15BrN2O/c1-3-5-6-8-11-12-9(13-8)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyMGDQITIJRNCAQE-UHFFFAOYSA-N
XLogP3.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole (CID 62855246) is 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole is CCCCc1nnc(C(Br)CC)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole?
The InChIKey is MGDQITIJRNCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-3-5-6-8-11-12-9(13-8)7(10)4-2/h7H,3-6H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole has a molecular weight of 247.14 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 62855246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).