4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile

C14H12N2O3 — CID 154709177

IUPAC4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H12N2O3/c15-10-12-5-3-11(4-6-12)2-1-9-19-16-13(17)7-8-14(16)18/h1-6H,7-9H2/b2-1+
InChIKeyXUBGNGBTKYNYQS-OWOJBTEDSA-N
MW256.26 g/mol
LogP1.65
Rot. Bonds4

About 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile

4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile (PubChem CID 154709177) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile
PubChem CID154709177
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H12N2O3/c15-10-12-5-3-11(4-6-12)2-1-9-19-16-13(17)7-8-14(16)18/h1-6H,7-9H2/b2-1+
InChIKeyXUBGNGBTKYNYQS-OWOJBTEDSA-N
XLogP1.65
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile (CID 154709177) is 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/CON2C(=O)CCC2=O)cc1.
What is the InChIKey of 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile?
The InChIKey is XUBGNGBTKYNYQS-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-10-12-5-3-11(4-6-12)2-1-9-19-16-13(17)7-8-14(16)18/h1-6H,7-9H2/b2-1+.
What are the key properties of 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile?
4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile is sourced from PubChem (CID 154709177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).