3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione

C14H17NO2 — CID 10130822

IUPAC3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione
SMILESCCC1NC(=O)C(c2cc(C)ccc2C)C1=O
InChIInChI=1S/C14H17NO2/c1-4-11-13(16)12(14(17)15-11)10-7-8(2)5-6-9(10)3/h5-7,11-12H,4H2,1-3H3,(H,15,17)
InChIKeyFUDDMLNTJKZPKP-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.86
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione

3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione (PubChem CID 10130822) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione
PubChem CID10130822
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione
SMILESCCC1NC(=O)C(c2cc(C)ccc2C)C1=O
InChIInChI=1S/C14H17NO2/c1-4-11-13(16)12(14(17)15-11)10-7-8(2)5-6-9(10)3/h5-7,11-12H,4H2,1-3H3,(H,15,17)
InChIKeyFUDDMLNTJKZPKP-UHFFFAOYSA-N
XLogP1.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione?
The IUPAC name of 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione (CID 10130822) is 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione?
The canonical SMILES for 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione is CCC1NC(=O)C(c2cc(C)ccc2C)C1=O.
What is the InChIKey of 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione?
The InChIKey is FUDDMLNTJKZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-11-13(16)12(14(17)15-11)10-7-8(2)5-6-9(10)3/h5-7,11-12H,4H2,1-3H3,(H,15,17).
What are the key properties of 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione?
3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione has a molecular weight of 231.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-5-ethylpyrrolidine-2,4-dione is sourced from PubChem (CID 10130822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).