4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile

C12H12N4O2 — CID 66068775

IUPAC4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
SMILESCCC1C(=O)NC(=O)CN1c1ccnc(C#N)c1
InChIInChI=1S/C12H12N4O2/c1-2-10-12(18)15-11(17)7-16(10)9-3-4-14-8(5-9)6-13/h3-5,10H,2,7H2,1H3,(H,15,17,18)
InChIKeyYTOFNIRCDBIBFK-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.19
Rot. Bonds2

About 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile

4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile (PubChem CID 66068775) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
PubChem CID66068775
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
SMILESCCC1C(=O)NC(=O)CN1c1ccnc(C#N)c1
InChIInChI=1S/C12H12N4O2/c1-2-10-12(18)15-11(17)7-16(10)9-3-4-14-8(5-9)6-13/h3-5,10H,2,7H2,1H3,(H,15,17,18)
InChIKeyYTOFNIRCDBIBFK-UHFFFAOYSA-N
XLogP0.19
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile (CID 66068775) is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile is CCC1C(=O)NC(=O)CN1c1ccnc(C#N)c1.
What is the InChIKey of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile?
The InChIKey is YTOFNIRCDBIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-10-12(18)15-11(17)7-16(10)9-3-4-14-8(5-9)6-13/h3-5,10H,2,7H2,1H3,(H,15,17,18).
What are the key properties of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile?
4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 66068775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).