4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile

C15H16N2O3 — CID 61238279

IUPAC4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC1CC(=O)N(CCCOc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C15H16N2O3/c1-11-9-14(18)17(15(11)19)7-2-8-20-13-5-3-12(10-16)4-6-13/h3-6,11H,2,7-9H2,1H3
InChIKeyQCRLPBAQGXGMQE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.72
Rot. Bonds5

About 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile

4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile (PubChem CID 61238279) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile
PubChem CID61238279
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC1CC(=O)N(CCCOc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C15H16N2O3/c1-11-9-14(18)17(15(11)19)7-2-8-20-13-5-3-12(10-16)4-6-13/h3-6,11H,2,7-9H2,1H3
InChIKeyQCRLPBAQGXGMQE-UHFFFAOYSA-N
XLogP1.72
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]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 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile (CID 61238279) is 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile is CC1CC(=O)N(CCCOc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile?
The InChIKey is QCRLPBAQGXGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-9-14(18)17(15(11)19)7-2-8-20-13-5-3-12(10-16)4-6-13/h3-6,11H,2,7-9H2,1H3.
What are the key properties of 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile?
4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 61238279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).