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

C14H15N3O2 — CID 81282167

IUPAC4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H15N3O2/c1-3-12-14(19)16-13(18)8-17(12)11-5-4-10(7-15)9(2)6-11/h4-6,12H,3,8H2,1-2H3,(H,16,18,19)
InChIKeyJESNNCSDURNLRA-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.11
Rot. Bonds2

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

4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile (PubChem CID 81282167) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
PubChem CID81282167
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H15N3O2/c1-3-12-14(19)16-13(18)8-17(12)11-5-4-10(7-15)9(2)6-11/h4-6,12H,3,8H2,1-2H3,(H,16,18,19)
InChIKeyJESNNCSDURNLRA-UHFFFAOYSA-N
XLogP1.11
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.11
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 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile (CID 81282167) is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile is CCC1C(=O)NC(=O)CN1c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile?
The InChIKey is JESNNCSDURNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-12-14(19)16-13(18)8-17(12)11-5-4-10(7-15)9(2)6-11/h4-6,12H,3,8H2,1-2H3,(H,16,18,19).
What are the key properties of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile?
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81282167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).