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

C13H13NO3 — CID 77073996

IUPAC3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione
SMILESCOCc1ccccc1C=C1CC(=O)NC1=O
InChIInChI=1S/C13H13NO3/c1-17-8-10-5-3-2-4-9(10)6-11-7-12(15)14-13(11)16/h2-6H,7-8H2,1H3,(H,14,15,16)
InChIKeyPOXUCULSDGJNCJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.26
Rot. Bonds3

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

3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione (PubChem CID 77073996) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione
PubChem CID77073996
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione
SMILESCOCc1ccccc1C=C1CC(=O)NC1=O
InChIInChI=1S/C13H13NO3/c1-17-8-10-5-3-2-4-9(10)6-11-7-12(15)14-13(11)16/h2-6H,7-8H2,1H3,(H,14,15,16)
InChIKeyPOXUCULSDGJNCJ-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione (CID 77073996) is 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione is COCc1ccccc1C=C1CC(=O)NC1=O.
What is the InChIKey of 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is POXUCULSDGJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-8-10-5-3-2-4-9(10)6-11-7-12(15)14-13(11)16/h2-6H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione?
3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 231.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methoxymethyl)phenyl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77073996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).