3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile

C14H15N3O2 — CID 24699758

IUPAC3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCCN1CCN(Cc2cccc(C#N)c2)C(=O)C1=O
InChIInChI=1S/C14H15N3O2/c1-2-16-6-7-17(14(19)13(16)18)10-12-5-3-4-11(8-12)9-15/h3-5,8H,2,6-7,10H2,1H3
InChIKeyJMSBWXRSJYJONR-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.75
Rot. Bonds3

About 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile

3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 24699758) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
PubChem CID24699758
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCCN1CCN(Cc2cccc(C#N)c2)C(=O)C1=O
InChIInChI=1S/C14H15N3O2/c1-2-16-6-7-17(14(19)13(16)18)10-12-5-3-4-11(8-12)9-15/h3-5,8H,2,6-7,10H2,1H3
InChIKeyJMSBWXRSJYJONR-UHFFFAOYSA-N
XLogP0.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile (CID 24699758) is 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile is CCN1CCN(Cc2cccc(C#N)c2)C(=O)C1=O.
What is the InChIKey of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is JMSBWXRSJYJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-16-6-7-17(14(19)13(16)18)10-12-5-3-4-11(8-12)9-15/h3-5,8H,2,6-7,10H2,1H3.
What are the key properties of 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile?
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24699758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).