3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one

C12H18BrNO2 — CID 58287529

IUPAC3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)Cc1cc(C(C)(C)C)no1
InChIInChI=1S/C12H18BrNO2/c1-11(2,3)9-6-8(16-14-9)7-10(15)12(4,5)13/h6H,7H2,1-5H3
InChIKeyNTYDUDQGOCSMLR-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.26
Rot. Bonds3

About 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one

3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one (PubChem CID 58287529) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one
PubChem CID58287529
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)Cc1cc(C(C)(C)C)no1
InChIInChI=1S/C12H18BrNO2/c1-11(2,3)9-6-8(16-14-9)7-10(15)12(4,5)13/h6H,7H2,1-5H3
InChIKeyNTYDUDQGOCSMLR-UHFFFAOYSA-N
XLogP3.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.26
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 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one?
The IUPAC name of 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one (CID 58287529) is 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one is CC(C)(Br)C(=O)Cc1cc(C(C)(C)C)no1.
What is the InChIKey of 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one?
The InChIKey is NTYDUDQGOCSMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-11(2,3)9-6-8(16-14-9)7-10(15)12(4,5)13/h6H,7H2,1-5H3.
What are the key properties of 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one?
3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one has a molecular weight of 288.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutan-2-one is sourced from PubChem (CID 58287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).