3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile

C14H14ClN3O2 — CID 102665537

IUPAC3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H14ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)7-10-4-3-9(6-16)5-11(10)15/h3-5H,7-8H2,1-2H3,(H,17,19,20)
InChIKeyXOLCHLSFAODEMD-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.45
Rot. Bonds2

About 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile

3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 102665537) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
PubChem CID102665537
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H14ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)7-10-4-3-9(6-16)5-11(10)15/h3-5H,7-8H2,1-2H3,(H,17,19,20)
InChIKeyXOLCHLSFAODEMD-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

4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 102670451
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile (CID 102665537) is 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile is CC1(C)C(=O)NC(=O)CN1Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is XOLCHLSFAODEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-14(2)13(20)17-12(19)8-18(14)7-10-4-3-9(6-16)5-11(10)15/h3-5H,7-8H2,1-2H3,(H,17,19,20).
What are the key properties of 3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile?
3-chloro-4-[(2,2-dimethyl-3,5-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-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).