2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile

C15H17N3O3 — CID 62928760

IUPAC2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCN1CCN(CCOc2ccc(CC#N)cc2)C(=O)C1=O
InChIInChI=1S/C15H17N3O3/c1-17-8-9-18(15(20)14(17)19)10-11-21-13-4-2-12(3-5-13)6-7-16/h2-5H,6,8-11H2,1H3
InChIKeyVYLYOIIGQBGPGK-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.43
Rot. Bonds5

About 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile (PubChem CID 62928760) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
PubChem CID62928760
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCN1CCN(CCOc2ccc(CC#N)cc2)C(=O)C1=O
InChIInChI=1S/C15H17N3O3/c1-17-8-9-18(15(20)14(17)19)10-11-21-13-4-2-12(3-5-13)6-7-16/h2-5H,6,8-11H2,1H3
InChIKeyVYLYOIIGQBGPGK-UHFFFAOYSA-N
XLogP0.43
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile (CID 62928760) is 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile is CN1CCN(CCOc2ccc(CC#N)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is VYLYOIIGQBGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-8-9-18(15(20)14(17)19)10-11-21-13-4-2-12(3-5-13)6-7-16/h2-5H,6,8-11H2,1H3.
What are the key properties of 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 62928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).