3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile

C14H14ClN3O2 — CID 102669763

IUPAC3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)NCC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C14H14ClN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-4-3-9(6-16)5-11(10)15/h3-5,17H,7-8H2,1-2H3
InChIKeyDOSWFHZIBMTVLR-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.45
Rot. Bonds2

About 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile

3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 102669763) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
PubChem CID102669763
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)NCC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C14H14ClN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-4-3-9(6-16)5-11(10)15/h3-5,17H,7-8H2,1-2H3
InChIKeyDOSWFHZIBMTVLR-UHFFFAOYSA-N
XLogP1.45
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.45
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-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
CID 102665628
1-[(2,3-difluorophenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66068262
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 102670451

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile (CID 102669763) is 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile is CC1(C)NCC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O.
What is the InChIKey of 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is DOSWFHZIBMTVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-4-3-9(6-16)5-11(10)15/h3-5,17H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile?
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 291.74 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102669763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).