3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione

C10H10N2O4 — CID 18519653

IUPAC3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione
SMILESCCC1=CC(=O)NC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C6H7NO2.C4H3NO2/c1-2-4-3-5(8)7-6(4)9;6-3-1-2-4(7)5-3/h3H,2H2,1H3,(H,7,8,9);1-2H,(H,5,6,7)
InChIKeyXWFLFMUATPUKOS-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.82
Rot. Bonds1

About 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione

3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione (PubChem CID 18519653) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione
PubChem CID18519653
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione
SMILESCCC1=CC(=O)NC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C6H7NO2.C4H3NO2/c1-2-4-3-5(8)7-6(4)9;6-3-1-2-4(7)5-3/h3H,2H2,1H3,(H,7,8,9);1-2H,(H,5,6,7)
InChIKeyXWFLFMUATPUKOS-UHFFFAOYSA-N
XLogP-0.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
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 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione?
The IUPAC name of 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione (CID 18519653) is 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione?
The canonical SMILES for 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione is CCC1=CC(=O)NC1=O.O=C1C=CC(=O)N1.
What is the InChIKey of 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione?
The InChIKey is XWFLFMUATPUKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C4H3NO2/c1-2-4-3-5(8)7-6(4)9;6-3-1-2-4(7)5-3/h3H,2H2,1H3,(H,7,8,9);1-2H,(H,5,6,7).
What are the key properties of 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione?
3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione has a molecular weight of 222.20 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpyrrole-2,5-dione;pyrrole-2,5-dione is sourced from PubChem (CID 18519653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).