3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

C13H13NO4 — CID 77039937

IUPAC3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(C=C2CC(=O)NC2=O)cc(OC)c1
InChIInChI=1S/C13H13NO4/c1-17-10-4-8(5-11(7-10)18-2)3-9-6-12(15)14-13(9)16/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyJGIDUFGIRQAXRY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.13
Rot. Bonds3

About 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 77039937) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID77039937
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(C=C2CC(=O)NC2=O)cc(OC)c1
InChIInChI=1S/C13H13NO4/c1-17-10-4-8(5-11(7-10)18-2)3-9-6-12(15)14-13(9)16/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyJGIDUFGIRQAXRY-UHFFFAOYSA-N
XLogP1.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 77039937) is 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(C=C2CC(=O)NC2=O)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is JGIDUFGIRQAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-10-4-8(5-11(7-10)18-2)3-9-6-12(15)14-13(9)16/h3-5,7H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 247.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).