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

C14H15N3O3 — CID 22122214

IUPAC4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCNC(=O)C2=O)cc1
InChIInChI=1S/C14H15N3O3/c15-10-11-2-4-12(5-3-11)20-9-1-7-17-8-6-16-13(18)14(17)19/h2-5H,1,6-9H2,(H,16,18)
InChIKeyJITHPOBLAKOAMV-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.29
Rot. Bonds5

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

4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile (PubChem CID 22122214) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
PubChem CID22122214
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCNC(=O)C2=O)cc1
InChIInChI=1S/C14H15N3O3/c15-10-11-2-4-12(5-3-11)20-9-1-7-17-8-6-16-13(18)14(17)19/h2-5H,1,6-9H2,(H,16,18)
InChIKeyJITHPOBLAKOAMV-UHFFFAOYSA-N
XLogP0.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
CID 141076371
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
CID 151567347
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
3-ethoxy-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzonitrile
CID 61388215
4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
CID 55237428
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile (CID 22122214) is 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCNC(=O)C2=O)cc1.
What is the InChIKey of 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is JITHPOBLAKOAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-10-11-2-4-12(5-3-11)20-9-1-7-17-8-6-16-13(18)14(17)19/h2-5H,1,6-9H2,(H,16,18).
What are the key properties of 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile?
4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 22122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).