5-(bromomethyl)-3-tert-butyl-1,2-oxazole

C8H12BrNO — CID 22761634

IUPAC5-(bromomethyl)-3-tert-butyl-1,2-oxazole
SMILESCC(C)(C)c1cc(CBr)on1
InChIInChI=1S/C8H12BrNO/c1-8(2,3)7-4-6(5-9)11-10-7/h4H,5H2,1-3H3
InChIKeyDLMKBCIJLGSILI-UHFFFAOYSA-N
MW218.09 g/mol
LogP2.87
Rot. Bonds1

About 5-(bromomethyl)-3-tert-butyl-1,2-oxazole

5-(bromomethyl)-3-tert-butyl-1,2-oxazole (PubChem CID 22761634) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 5-(bromomethyl)-3-tert-butyl-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-tert-butyl-1,2-oxazole
PubChem CID22761634
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name5-(bromomethyl)-3-tert-butyl-1,2-oxazole
SMILESCC(C)(C)c1cc(CBr)on1
InChIInChI=1S/C8H12BrNO/c1-8(2,3)7-4-6(5-9)11-10-7/h4H,5H2,1-3H3
InChIKeyDLMKBCIJLGSILI-UHFFFAOYSA-N
XLogP2.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-3-tert-butyl-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-tert-butyl-1,2-oxazole (CID 22761634) is 5-(bromomethyl)-3-tert-butyl-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-tert-butyl-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-tert-butyl-1,2-oxazole is CC(C)(C)c1cc(CBr)on1.
What is the InChIKey of 5-(bromomethyl)-3-tert-butyl-1,2-oxazole?
The InChIKey is DLMKBCIJLGSILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c1-8(2,3)7-4-6(5-9)11-10-7/h4H,5H2,1-3H3.
What are the key properties of 5-(bromomethyl)-3-tert-butyl-1,2-oxazole?
5-(bromomethyl)-3-tert-butyl-1,2-oxazole has a molecular weight of 218.09 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-tert-butyl-1,2-oxazole is sourced from PubChem (CID 22761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).