3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile

C15H16N2O3 — CID 166447318

IUPAC3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
SMILESCOc1ccc(N2CC(=O)C(C)(CCC#N)C2=O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(8-3-9-16)13(18)10-17(14(15)19)11-4-6-12(20-2)7-5-11/h4-7H,3,8,10H2,1-2H3
InChIKeyOZANFINZHPXAHS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile

3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile (PubChem CID 166447318) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
PubChem CID166447318
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
SMILESCOc1ccc(N2CC(=O)C(C)(CCC#N)C2=O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(8-3-9-16)13(18)10-17(14(15)19)11-4-6-12(20-2)7-5-11/h4-7H,3,8,10H2,1-2H3
InChIKeyOZANFINZHPXAHS-UHFFFAOYSA-N
XLogP1.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile 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 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The IUPAC name of 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile (CID 166447318) is 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile is COc1ccc(N2CC(=O)C(C)(CCC#N)C2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The InChIKey is OZANFINZHPXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(8-3-9-16)13(18)10-17(14(15)19)11-4-6-12(20-2)7-5-11/h4-7H,3,8,10H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile has a molecular weight of 272.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile is sourced from PubChem (CID 166447318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).