3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole

C8H12BrNO — CID 58247739

IUPAC3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole
SMILESCC(C)(C)Cc1cc(Br)no1
InChIInChI=1S/C8H12BrNO/c1-8(2,3)5-6-4-7(9)10-11-6/h4H,5H2,1-3H3
InChIKeyWQPQCIRKZHBYFG-UHFFFAOYSA-N
MW218.09 g/mol
LogP3.03
Rot. Bonds1

About 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole

3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole (PubChem CID 58247739) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole
PubChem CID58247739
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole
SMILESCC(C)(C)Cc1cc(Br)no1
InChIInChI=1S/C8H12BrNO/c1-8(2,3)5-6-4-7(9)10-11-6/h4H,5H2,1-3H3
InChIKeyWQPQCIRKZHBYFG-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole?
The IUPAC name of 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole (CID 58247739) is 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole?
The canonical SMILES for 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole is CC(C)(C)Cc1cc(Br)no1.
What is the InChIKey of 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole?
The InChIKey is WQPQCIRKZHBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c1-8(2,3)5-6-4-7(9)10-11-6/h4H,5H2,1-3H3.
What are the key properties of 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole?
3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole has a molecular weight of 218.09 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-dimethylpropyl)-1,2-oxazole is sourced from PubChem (CID 58247739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).