2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one

C12H15BrN2O4 — CID 20782777

IUPAC2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(C)(Br)C2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H15BrN2O4/c1-10(2)8(16)18-6(14-10)12(5,13)7-15-11(3,4)9(17)19-7/h1-5H3
InChIKeyFMURYTOIMCUUEX-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.61
Rot. Bonds2

About 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one

2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 20782777) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID20782777
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(C)(Br)C2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C12H15BrN2O4/c1-10(2)8(16)18-6(14-10)12(5,13)7-15-11(3,4)9(17)19-7/h1-5H3
InChIKeyFMURYTOIMCUUEX-UHFFFAOYSA-N
XLogP1.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 20782777) is 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(C(C)(Br)C2=NC(C)(C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is FMURYTOIMCUUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-10(2)8(16)18-6(14-10)12(5,13)7-15-11(3,4)9(17)19-7/h1-5H3.
What are the key properties of 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 331.17 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-1-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 20782777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).