2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile

C15H17N3O3 — CID 66074556

IUPAC2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1CCOc1ccccc1C#N
InChIInChI=1S/C15H17N3O3/c1-15(2)14(20)17-13(19)10-18(15)7-8-21-12-6-4-3-5-11(12)9-16/h3-6H,7-8,10H2,1-2H3,(H,17,19,20)
InChIKeyPIHPYDIEJDHMME-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.67
Rot. Bonds4

About 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile

2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 66074556) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile
PubChem CID66074556
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1CCOc1ccccc1C#N
InChIInChI=1S/C15H17N3O3/c1-15(2)14(20)17-13(19)10-18(15)7-8-21-12-6-4-3-5-11(12)9-16/h3-6H,7-8,10H2,1-2H3,(H,17,19,20)
InChIKeyPIHPYDIEJDHMME-UHFFFAOYSA-N
XLogP0.67
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile (CID 66074556) is 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile is CC1(C)C(=O)NC(=O)CN1CCOc1ccccc1C#N.
What is the InChIKey of 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is PIHPYDIEJDHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2)14(20)17-13(19)10-18(15)7-8-21-12-6-4-3-5-11(12)9-16/h3-6H,7-8,10H2,1-2H3,(H,17,19,20).
What are the key properties of 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile?
2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 66074556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).