3-benzylidene-1-ethylpyrrolidine-2,5-dione

C13H13NO2 — CID 75089434

IUPAC3-benzylidene-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(=Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-2-14-12(15)9-11(13(14)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyUINUTRJFPQQNIK-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.85
Rot. Bonds2

About 3-benzylidene-1-ethylpyrrolidine-2,5-dione

3-benzylidene-1-ethylpyrrolidine-2,5-dione (PubChem CID 75089434) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-benzylidene-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzylidene-1-ethylpyrrolidine-2,5-dione
PubChem CID75089434
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-benzylidene-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(=Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-2-14-12(15)9-11(13(14)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyUINUTRJFPQQNIK-UHFFFAOYSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458292
2-[(3E)-3-[(4-tert-butylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458324
(3E)-1-ethyl-3-[(E)-3-phenylprop-2-enylidene]piperidine-2,4,6-trione
CID 158880199
1-benzyl-3-(dimethylaminomethylidene)pyrrolidine-2,5-dione
CID 6611033
3-benzylidene-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 71373124
(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 56763614
1-benzyl-3-hexylidenepyrrolidine-2,5-dione
CID 4898862
ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 175448664
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306
ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 169092122
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-benzylidene-1-ethylpyrrolidine-2,5-dione (CID 75089434) is 3-benzylidene-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzylidene-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-benzylidene-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(=Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzylidene-1-ethylpyrrolidine-2,5-dione?
The InChIKey is UINUTRJFPQQNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-14-12(15)9-11(13(14)16)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 3-benzylidene-1-ethylpyrrolidine-2,5-dione?
3-benzylidene-1-ethylpyrrolidine-2,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 75089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).