3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile

C14H13N3O3 — CID 66067733

IUPAC3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H13N3O3/c1-2-11-13(19)16-12(18)8-17(11)14(20)10-5-3-4-9(6-10)7-15/h3-6,11H,2,8H2,1H3,(H,16,18,19)
InChIKeyFTGNVVYFHXQHJU-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.44
Rot. Bonds2

About 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile

3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile (PubChem CID 66067733) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
PubChem CID66067733
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H13N3O3/c1-2-11-13(19)16-12(18)8-17(11)14(20)10-5-3-4-9(6-10)7-15/h3-6,11H,2,8H2,1H3,(H,16,18,19)
InChIKeyFTGNVVYFHXQHJU-UHFFFAOYSA-N
XLogP0.44
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-(2,3-dihydro-1H-indole-5-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66069532
4-(4-amino-3,5-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 82813907
N-(4-cyanophenyl)-2-ethyl-3,5-dioxopiperazine-1-carboxamide
CID 66067199
4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66067509
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
3-ethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione
CID 66069280
4-(2,6-dichloropyridine-4-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068737
2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
4-(2,3-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069479
4-(2,4-dimethylbenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069864

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile (CID 66067733) is 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile is CCC1C(=O)NC(=O)CN1C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile?
The InChIKey is FTGNVVYFHXQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-11-13(19)16-12(18)8-17(11)14(20)10-5-3-4-9(6-10)7-15/h3-6,11H,2,8H2,1H3,(H,16,18,19).
What are the key properties of 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile?
3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 66067733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).