2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone

C9H12BrNO2 — CID 118030381

IUPAC2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone
SMILESCC(C)(C)c1ocnc1C(=O)CBr
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)8-7(6(12)4-10)11-5-13-8/h5H,4H2,1-3H3
InChIKeyPLQKJWHEVKXQQO-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.55
Rot. Bonds2

About 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone

2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone (PubChem CID 118030381) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone
PubChem CID118030381
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone
SMILESCC(C)(C)c1ocnc1C(=O)CBr
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)8-7(6(12)4-10)11-5-13-8/h5H,4H2,1-3H3
InChIKeyPLQKJWHEVKXQQO-UHFFFAOYSA-N
XLogP2.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Tert-butyloxazole-4-carboxaldehyde
CID 21031488
1-(5-Methyloxazol-4-yl)ethanone
CID 58221331
4,5-Ditert-butyl-1,3-oxazole
CID 21040197
2-Bromo-1-(5-methyl-1,3-oxazol-4-yl)ethanone
CID 53827004
5-Tert-butyl-4-ethyl-1,3-oxazole
CID 68038119
4-Tert-butyl-5-ethyl-1,3-oxazole
CID 68390215
4-(Bromomethyl)-5-tert-butyl-1,3-oxazole
CID 79154689
5-(Propan-2-yl)-1,3-oxazole-4-carbaldehyde
CID 82418393
5-(2-Methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde
CID 89358368
2-Bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone
CID 126621241
(5-Tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone
CID 154018354
4-Tert-butyl-5-ethyl-1,3-oxazole;carbon dioxide
CID 161484865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone (CID 118030381) is 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone is CC(C)(C)c1ocnc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone?
The InChIKey is PLQKJWHEVKXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-9(2,3)8-7(6(12)4-10)11-5-13-8/h5H,4H2,1-3H3.
What are the key properties of 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone?
2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone has a molecular weight of 246.10 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-tert-butyl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 118030381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).