2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile

C11H19N3O — CID 65253327

IUPAC2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile
SMILESCC(C)(C#N)CCNCC1CCC(=O)N1
InChIInChI=1S/C11H19N3O/c1-11(2,8-12)5-6-13-7-9-3-4-10(15)14-9/h9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyDINQQKBBHPSLFR-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.79
Rot. Bonds5

About 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile

2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile (PubChem CID 65253327) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile
PubChem CID65253327
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile
SMILESCC(C)(C#N)CCNCC1CCC(=O)N1
InChIInChI=1S/C11H19N3O/c1-11(2,8-12)5-6-13-7-9-3-4-10(15)14-9/h9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyDINQQKBBHPSLFR-UHFFFAOYSA-N
XLogP0.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile (CID 65253327) is 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile is CC(C)(C#N)CCNCC1CCC(=O)N1.
What is the InChIKey of 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile?
The InChIKey is DINQQKBBHPSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,8-12)5-6-13-7-9-3-4-10(15)14-9/h9,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile?
2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile has a molecular weight of 209.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile is sourced from PubChem (CID 65253327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).