2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile

C17H22N2O2 — CID 104511822

IUPAC2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC(C)C1CC(=O)N(CCCOc2ccccc2C#N)C1
InChIInChI=1S/C17H22N2O2/c1-13(2)15-10-17(20)19(12-15)8-5-9-21-16-7-4-3-6-14(16)11-18/h3-4,6-7,13,15H,5,8-10,12H2,1-2H3
InChIKeyJFWAVXNZQUOZGH-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.83
Rot. Bonds6

About 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile

2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile (PubChem CID 104511822) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
PubChem CID104511822
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC(C)C1CC(=O)N(CCCOc2ccccc2C#N)C1
InChIInChI=1S/C17H22N2O2/c1-13(2)15-10-17(20)19(12-15)8-5-9-21-16-7-4-3-6-14(16)11-18/h3-4,6-7,13,15H,5,8-10,12H2,1-2H3
InChIKeyJFWAVXNZQUOZGH-UHFFFAOYSA-N
XLogP2.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile (CID 104511822) is 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile is CC(C)C1CC(=O)N(CCCOc2ccccc2C#N)C1.
What is the InChIKey of 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile?
The InChIKey is JFWAVXNZQUOZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(2)15-10-17(20)19(12-15)8-5-9-21-16-7-4-3-6-14(16)11-18/h3-4,6-7,13,15H,5,8-10,12H2,1-2H3.
What are the key properties of 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile?
2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 104511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).