2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile

C13H19N3O2 — CID 66070034

IUPAC2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1C(=O)NC(=O)CN1C1CCCCC1C#N
InChIInChI=1S/C13H19N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-6-4-3-5-9(11)7-14/h9-11H,2-6,8H2,1H3,(H,15,17,18)
InChIKeyRFCAPFRIXRHQLH-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.81
Rot. Bonds2

About 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile

2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 66070034) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile
PubChem CID66070034
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1C(=O)NC(=O)CN1C1CCCCC1C#N
InChIInChI=1S/C13H19N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-6-4-3-5-9(11)7-14/h9-11H,2-6,8H2,1H3,(H,15,17,18)
InChIKeyRFCAPFRIXRHQLH-UHFFFAOYSA-N
XLogP0.81
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile (CID 66070034) is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile is CCC1C(=O)NC(=O)CN1C1CCCCC1C#N.
What is the InChIKey of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is RFCAPFRIXRHQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-6-4-3-5-9(11)7-14/h9-11H,2-6,8H2,1H3,(H,15,17,18).
What are the key properties of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile?
2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 66070034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).