3-ethylpyrrole-2,5-dione

C6H7NO2 — CID 14671028

IUPAC3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)NC1=O
InChIInChI=1S/C6H7NO2/c1-2-4-3-5(8)7-6(4)9/h3H,2H2,1H3,(H,7,8,9)
InChIKeyQUKZJBQJUYHRON-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.02
Rot. Bonds1

About 3-ethylpyrrole-2,5-dione

3-ethylpyrrole-2,5-dione (PubChem CID 14671028) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylpyrrole-2,5-dione
PubChem CID14671028
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)NC1=O
InChIInChI=1S/C6H7NO2/c1-2-4-3-5(8)7-6(4)9/h3H,2H2,1H3,(H,7,8,9)
InChIKeyQUKZJBQJUYHRON-UHFFFAOYSA-N
XLogP-0.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylpyrrole-2,5-dione?
The IUPAC name of 3-ethylpyrrole-2,5-dione (CID 14671028) is 3-ethylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylpyrrole-2,5-dione is CCC1=CC(=O)NC1=O.
What is the InChIKey of 3-ethylpyrrole-2,5-dione?
The InChIKey is QUKZJBQJUYHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-4-3-5(8)7-6(4)9/h3H,2H2,1H3,(H,7,8,9).
What are the key properties of 3-ethylpyrrole-2,5-dione?
3-ethylpyrrole-2,5-dione has a molecular weight of 125.13 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpyrrole-2,5-dione is sourced from PubChem (CID 14671028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).