3-ethyl-1-methylpyrrole-2,5-dione

C7H9NO2 — CID 45087813

IUPAC3-ethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(C)C1=O
InChIInChI=1S/C7H9NO2/c1-3-5-4-6(9)8(2)7(5)10/h4H,3H2,1-2H3
InChIKeyVNICJXCATREWMV-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.32
Rot. Bonds1

About 3-ethyl-1-methylpyrrole-2,5-dione

3-ethyl-1-methylpyrrole-2,5-dione (PubChem CID 45087813) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-ethyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-methylpyrrole-2,5-dione
PubChem CID45087813
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-ethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(C)C1=O
InChIInChI=1S/C7H9NO2/c1-3-5-4-6(9)8(2)7(5)10/h4H,3H2,1-2H3
InChIKeyVNICJXCATREWMV-UHFFFAOYSA-N
XLogP0.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.32
H-Bond Donors ≤ 50
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-ethyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-ethyl-1-methylpyrrole-2,5-dione (CID 45087813) is 3-ethyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-ethyl-1-methylpyrrole-2,5-dione is CCC1=CC(=O)N(C)C1=O.
What is the InChIKey of 3-ethyl-1-methylpyrrole-2,5-dione?
The InChIKey is VNICJXCATREWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-5-4-6(9)8(2)7(5)10/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-1-methylpyrrole-2,5-dione?
3-ethyl-1-methylpyrrole-2,5-dione has a molecular weight of 139.15 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 45087813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).