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

C8H11NO3 — CID 67068203

IUPAC3-butyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyKNWIATIQVSNULD-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.65
Rot. Bonds3

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

3-butyl-4-hydroxypyrrole-2,5-dione (PubChem CID 67068203) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-butyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-butyl-4-hydroxypyrrole-2,5-dione
PubChem CID67068203
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-butyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyKNWIATIQVSNULD-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
CID 54676715
Hydroxy pentyl maleimide
CID 67068207
3-Butyl-4-methylpyrrole-2,5-dione
CID 67068202
3-Hydroxy-4-(n-dodecyl)-3-pyrroline-2,5-dione
CID 54676503
3-Heptyl-4-hydroxypyrrole-2,5-dione
CID 54683191
3-Hexadecyl-4-hydroxypyrrole-2,5-dione
CID 54683192
3-Tert-butyl-4-hydroxypyrrole-2,5-dione
CID 54697469
3-Hydroxy-4-propan-2-ylpyrrole-2,5-dione
CID 54706375
3-Ethyl-4-hydroxypyrrole-2,5-dione
CID 66831455
3-Hexyl-4-hydroxypyrrole-2,5-dione
CID 67068199
3-Hydroxy-4-(2-oxopropyl)pyrrole-2,5-dione
CID 67830917
3-Hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione
CID 70508806

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-butyl-4-hydroxypyrrole-2,5-dione (CID 67068203) is 3-butyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-butyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-butyl-4-hydroxypyrrole-2,5-dione is CCCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-butyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is KNWIATIQVSNULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 3-butyl-4-hydroxypyrrole-2,5-dione?
3-butyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 169.18 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 67068203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).