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

C13H21BrN2O — CID 114457250

IUPAC2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C13H21BrN2O/c1-2-11(14)13-16-15-12(17-13)9-10-7-5-3-4-6-8-10/h10-11H,2-9H2,1H3
InChIKeyFNYQIXCHUBRXGE-UHFFFAOYSA-N
MW301.23 g/mol
LogP4.43
Rot. Bonds4

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

2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole (PubChem CID 114457250) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole
PubChem CID114457250
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C13H21BrN2O/c1-2-11(14)13-16-15-12(17-13)9-10-7-5-3-4-6-8-10/h10-11H,2-9H2,1H3
InChIKeyFNYQIXCHUBRXGE-UHFFFAOYSA-N
XLogP4.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 54.43
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-(cycloheptylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole (CID 114457250) is 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(CC2CCCCCC2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole?
The InChIKey is FNYQIXCHUBRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-2-11(14)13-16-15-12(17-13)9-10-7-5-3-4-6-8-10/h10-11H,2-9H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole has a molecular weight of 301.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 114457250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).