3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile

C13H15N5O2 — CID 80510131

IUPAC3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CC(=O)NC(=O)C2)c(C#N)c1CC
InChIInChI=1S/C13H15N5O2/c1-3-8-9(5-14)13(17-16-10(8)4-2)18-6-11(19)15-12(20)7-18/h3-4,6-7H2,1-2H3,(H,15,19,20)
InChIKeyDTDJZBWBLBONGZ-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.06
Rot. Bonds3

About 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile

3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80510131) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80510131
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CC(=O)NC(=O)C2)c(C#N)c1CC
InChIInChI=1S/C13H15N5O2/c1-3-8-9(5-14)13(17-16-10(8)4-2)18-6-11(19)15-12(20)7-18/h3-4,6-7H2,1-2H3,(H,15,19,20)
InChIKeyDTDJZBWBLBONGZ-UHFFFAOYSA-N
XLogP-0.06
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile (CID 80510131) is 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CC(=O)NC(=O)C2)c(C#N)c1CC.
What is the InChIKey of 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is DTDJZBWBLBONGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-3-8-9(5-14)13(17-16-10(8)4-2)18-6-11(19)15-12(20)7-18/h3-4,6-7H2,1-2H3,(H,15,19,20).
What are the key properties of 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80510131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).