3,4-diethyl-1-methylpyrrole-2,5-dione

C9H13NO2 — CID 57148362

IUPAC3,4-diethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=C(CC)C(=O)N(C)C1=O
InChIInChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4-5H2,1-3H3
InChIKeyLWVVQTOIKPJMLD-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds2

About 3,4-diethyl-1-methylpyrrole-2,5-dione

3,4-diethyl-1-methylpyrrole-2,5-dione (PubChem CID 57148362) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,4-diethyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-diethyl-1-methylpyrrole-2,5-dione
PubChem CID57148362
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,4-diethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=C(CC)C(=O)N(C)C1=O
InChIInChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4-5H2,1-3H3
InChIKeyLWVVQTOIKPJMLD-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
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 3,4-diethyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-diethyl-1-methylpyrrole-2,5-dione (CID 57148362) is 3,4-diethyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-diethyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-diethyl-1-methylpyrrole-2,5-dione is CCC1=C(CC)C(=O)N(C)C1=O.
What is the InChIKey of 3,4-diethyl-1-methylpyrrole-2,5-dione?
The InChIKey is LWVVQTOIKPJMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4-5H2,1-3H3.
What are the key properties of 3,4-diethyl-1-methylpyrrole-2,5-dione?
3,4-diethyl-1-methylpyrrole-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 57148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).