3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile

C14H15N3O2 — CID 66067693

IUPAC3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-14(2)13(19)17(12(18)8-16-14)9-11-5-3-4-10(6-11)7-15/h3-6,16H,8-9H2,1-2H3
InChIKeyUBIOGCGDTANOHY-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.80
Rot. Bonds2

About 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile

3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 66067693) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
PubChem CID66067693
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-14(2)13(19)17(12(18)8-16-14)9-11-5-3-4-10(6-11)7-15/h3-6,16H,8-9H2,1-2H3
InChIKeyUBIOGCGDTANOHY-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 66067299
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
3,3-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,6-dione
CID 66069619
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 60976545
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3,3-dimethyl-1-(thiophen-3-ylmethyl)piperazine-2,6-dione
CID 66068464
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile (CID 66067693) is 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile is CC1(C)NCC(=O)N(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is UBIOGCGDTANOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2)13(19)17(12(18)8-16-14)9-11-5-3-4-10(6-11)7-15/h3-6,16H,8-9H2,1-2H3.
What are the key properties of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66067693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).