3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile

C13H12FN3O2 — CID 102816740

IUPAC3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H12FN3O2/c1-13(2)12(19)16-11(18)7-17(13)10-4-8(6-15)3-9(14)5-10/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeyZDWKJZCRYHOBDH-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.94
Rot. Bonds1

About 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile

3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile (PubChem CID 102816740) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
PubChem CID102816740
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H12FN3O2/c1-13(2)12(19)16-11(18)7-17(13)10-4-8(6-15)3-9(14)5-10/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeyZDWKJZCRYHOBDH-UHFFFAOYSA-N
XLogP0.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.94
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

4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-fluorobenzonitrile
CID 115367626
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
CID 115487756
3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102816378
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512748
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
CID 102819132
4-(6-fluoropyrimidin-4-yl)-3,3-dimethylpiperazine-2,6-dione
CID 115417140
4-(5-bromo-3-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104531832
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pyridine-3-carbonitrile
CID 66074057
3,3-dimethyl-4-[5-(methylamino)-3-pyridinyl]piperazine-2,6-dione
CID 113424129
3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
CID 102819076
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
CID 66075019

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile (CID 102816740) is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile is CC1(C)C(=O)NC(=O)CN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile?
The InChIKey is ZDWKJZCRYHOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-13(2)12(19)16-11(18)7-17(13)10-4-8(6-15)3-9(14)5-10/h3-5H,7H2,1-2H3,(H,16,18,19).
What are the key properties of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile?
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile has a molecular weight of 261.26 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102816740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).