3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile

C9H15N3O — CID 2847565

IUPAC3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile
SMILESN#CCCNCCN1CCCC1=O
InChIInChI=1S/C9H15N3O/c10-4-2-5-11-6-8-12-7-1-3-9(12)13/h11H,1-3,5-8H2
InChIKeyHGZOYFLXLKNJHY-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.11
Rot. Bonds5

About 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile

3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile (PubChem CID 2847565) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile
PubChem CID2847565
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile
SMILESN#CCCNCCN1CCCC1=O
InChIInChI=1S/C9H15N3O/c10-4-2-5-11-6-8-12-7-1-3-9(12)13/h11H,1-3,5-8H2
InChIKeyHGZOYFLXLKNJHY-UHFFFAOYSA-N
XLogP0.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile (CID 2847565) is 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile is N#CCCNCCN1CCCC1=O.
What is the InChIKey of 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile?
The InChIKey is HGZOYFLXLKNJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c10-4-2-5-11-6-8-12-7-1-3-9(12)13/h11H,1-3,5-8H2.
What are the key properties of 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile?
3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile has a molecular weight of 181.24 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxopyrrolidin-1-yl)ethylamino]propanenitrile is sourced from PubChem (CID 2847565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).