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

C12H21BrN2O — CID 63832163

IUPAC2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(CC(C)C(C)(C)C)o1
InChIInChI=1S/C12H21BrN2O/c1-6-9(13)11-15-14-10(16-11)7-8(2)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyMKMVAHATELGUEB-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.14
Rot. Bonds4

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

2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole (PubChem CID 63832163) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole
PubChem CID63832163
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(CC(C)C(C)(C)C)o1
InChIInChI=1S/C12H21BrN2O/c1-6-9(13)11-15-14-10(16-11)7-8(2)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyMKMVAHATELGUEB-UHFFFAOYSA-N
XLogP4.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.14
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-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole (CID 63832163) is 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(CC(C)C(C)(C)C)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole?
The InChIKey is MKMVAHATELGUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-6-9(13)11-15-14-10(16-11)7-8(2)12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole has a molecular weight of 289.22 g/mol, XLogP of 4.14, 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-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole is sourced from PubChem (CID 63832163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).