2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

C13H16BrNO — CID 53421125

IUPAC2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1COC(c2ccccc2Br)=N1
InChIInChI=1S/C13H16BrNO/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3
InChIKeyNJQJYOLYDOCZGX-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.64
Rot. Bonds1

About 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 53421125) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID53421125
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1COC(c2ccccc2Br)=N1
InChIInChI=1S/C13H16BrNO/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3
InChIKeyNJQJYOLYDOCZGX-UHFFFAOYSA-N
XLogP3.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 53421125) is 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)C1COC(c2ccccc2Br)=N1.
What is the InChIKey of 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is NJQJYOLYDOCZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 282.18 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 53421125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).