3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile

C12H19N3O2 — CID 65301387

IUPAC3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19N3O2/c1-4-5-14-9(7-13)8-15-10(16)6-12(2,3)11(15)17/h9,14H,4-6,8H2,1-3H3
InChIKeyDGUMLFKPNNHSOT-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.66
Rot. Bonds5

About 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile

3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile (PubChem CID 65301387) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile
PubChem CID65301387
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H19N3O2/c1-4-5-14-9(7-13)8-15-10(16)6-12(2,3)11(15)17/h9,14H,4-6,8H2,1-3H3
InChIKeyDGUMLFKPNNHSOT-UHFFFAOYSA-N
XLogP0.66
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile?
The IUPAC name of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile (CID 65301387) is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile is CCCNC(C#N)CN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile?
The InChIKey is DGUMLFKPNNHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-5-14-9(7-13)8-15-10(16)6-12(2,3)11(15)17/h9,14H,4-6,8H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile?
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile has a molecular weight of 237.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile is sourced from PubChem (CID 65301387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).