2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile

C14H14FN3O2 — CID 107902993

IUPAC2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCN1CCN(Cc2cc(F)ccc2C#N)C(=O)C1=O
InChIInChI=1S/C14H14FN3O2/c1-2-17-5-6-18(14(20)13(17)19)9-11-7-12(15)4-3-10(11)8-16/h3-4,7H,2,5-6,9H2,1H3
InChIKeyRGUXHDWZCJEHAN-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.89
Rot. Bonds3

About 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile

2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107902993) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107902993
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCN1CCN(Cc2cc(F)ccc2C#N)C(=O)C1=O
InChIInChI=1S/C14H14FN3O2/c1-2-17-5-6-18(14(20)13(17)19)9-11-7-12(15)4-3-10(11)8-16/h3-4,7H,2,5-6,9H2,1H3
InChIKeyRGUXHDWZCJEHAN-UHFFFAOYSA-N
XLogP0.89
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
CID 107903076
2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
CID 107907297
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909174

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 107902993) is 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is CCN1CCN(Cc2cc(F)ccc2C#N)C(=O)C1=O.
What is the InChIKey of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is RGUXHDWZCJEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-2-17-5-6-18(14(20)13(17)19)9-11-7-12(15)4-3-10(11)8-16/h3-4,7H,2,5-6,9H2,1H3.
What are the key properties of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 275.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).