2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile

C14H14N2O3 — CID 61238278

IUPAC2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
SMILESCC1CC(=O)N(CCOc2ccccc2C#N)C1=O
InChIInChI=1S/C14H14N2O3/c1-10-8-13(17)16(14(10)18)6-7-19-12-5-3-2-4-11(12)9-15/h2-5,10H,6-8H2,1H3
InChIKeyZBWJPHIIZQNAFJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.33
Rot. Bonds4

About 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile

2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile (PubChem CID 61238278) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
PubChem CID61238278
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
SMILESCC1CC(=O)N(CCOc2ccccc2C#N)C1=O
InChIInChI=1S/C14H14N2O3/c1-10-8-13(17)16(14(10)18)6-7-19-12-5-3-2-4-11(12)9-15/h2-5,10H,6-8H2,1H3
InChIKeyZBWJPHIIZQNAFJ-UHFFFAOYSA-N
XLogP1.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile (CID 61238278) is 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile is CC1CC(=O)N(CCOc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile?
The InChIKey is ZBWJPHIIZQNAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-8-13(17)16(14(10)18)6-7-19-12-5-3-2-4-11(12)9-15/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile?
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 61238278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).