3-tert-butyl-4-hydroxypyrrole-2,5-dione

C8H11NO3 — CID 54697469

IUPAC3-tert-butyl-4-hydroxypyrrole-2,5-dione
SMILESCC(C)(C)C1=C(O)C(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-8(2,3)4-5(10)7(12)9-6(4)11/h1-3H3,(H2,9,10,11,12)
InChIKeyWVDNPEHUNIZDNN-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.50
Rot. Bonds

About 3-tert-butyl-4-hydroxypyrrole-2,5-dione

3-tert-butyl-4-hydroxypyrrole-2,5-dione (PubChem CID 54697469) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxypyrrole-2,5-dione
PubChem CID54697469
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-tert-butyl-4-hydroxypyrrole-2,5-dione
SMILESCC(C)(C)C1=C(O)C(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-8(2,3)4-5(10)7(12)9-6(4)11/h1-3H3,(H2,9,10,11,12)
InChIKeyWVDNPEHUNIZDNN-UHFFFAOYSA-N
XLogP0.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-tert-butyl-4-hydroxypyrrole-2,5-dione (CID 54697469) is 3-tert-butyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-tert-butyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-tert-butyl-4-hydroxypyrrole-2,5-dione is CC(C)(C)C1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-tert-butyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is WVDNPEHUNIZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(2,3)4-5(10)7(12)9-6(4)11/h1-3H3,(H2,9,10,11,12).
What are the key properties of 3-tert-butyl-4-hydroxypyrrole-2,5-dione?
3-tert-butyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 169.18 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54697469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).