4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile

C11H17N3O2 — CID 63028768

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H17N3O2/c1-2-6-13-9(8-12)5-7-14-10(15)3-4-11(14)16/h9,13H,2-7H2,1H3
InChIKeyLHSJLBVPJQYBRD-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.42
Rot. Bonds6

About 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile

4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile (PubChem CID 63028768) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile
PubChem CID63028768
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1C(=O)CCC1=O
InChIInChI=1S/C11H17N3O2/c1-2-6-13-9(8-12)5-7-14-10(15)3-4-11(14)16/h9,13H,2-7H2,1H3
InChIKeyLHSJLBVPJQYBRD-UHFFFAOYSA-N
XLogP0.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
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-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile (CID 63028768) is 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCN1C(=O)CCC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile?
The InChIKey is LHSJLBVPJQYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-6-13-9(8-12)5-7-14-10(15)3-4-11(14)16/h9,13H,2-7H2,1H3.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile?
4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile has a molecular weight of 223.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).