1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione

C13H16N2O3 — CID 54039758

IUPAC1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2ncc(C(C)(C)C)o2)C1=O
InChIInChI=1S/C13H16N2O3/c1-7-8(2)11(17)15(10(7)16)12-14-6-9(18-12)13(3,4)5/h6H,1-5H3
InChIKeyLLMRMUOXWGSGOF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.18
Rot. Bonds1

About 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione

1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 54039758) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID54039758
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2ncc(C(C)(C)C)o2)C1=O
InChIInChI=1S/C13H16N2O3/c1-7-8(2)11(17)15(10(7)16)12-14-6-9(18-12)13(3,4)5/h6H,1-5H3
InChIKeyLLMRMUOXWGSGOF-UHFFFAOYSA-N
XLogP2.18
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 54039758) is 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2ncc(C(C)(C)C)o2)C1=O.
What is the InChIKey of 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LLMRMUOXWGSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7-8(2)11(17)15(10(7)16)12-14-6-9(18-12)13(3,4)5/h6H,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3-oxazol-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 54039758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).