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

C15H15ClN2O2 — CID 102665681

IUPAC3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)N(Cc2ccc(C#N)cc2Cl)C(=O)C1
InChIInChI=1S/C15H15ClN2O2/c1-15(2)6-13(19)18(14(20)7-15)9-11-4-3-10(8-17)5-12(11)16/h3-5H,6-7,9H2,1-2H3
InChIKeyYHYMGGRXNAQIDU-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.89
Rot. Bonds2

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

3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile (PubChem CID 102665681) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
PubChem CID102665681
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)N(Cc2ccc(C#N)cc2Cl)C(=O)C1
InChIInChI=1S/C15H15ClN2O2/c1-15(2)6-13(19)18(14(20)7-15)9-11-4-3-10(8-17)5-12(11)16/h3-5H,6-7,9H2,1-2H3
InChIKeyYHYMGGRXNAQIDU-UHFFFAOYSA-N
XLogP2.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
CID 102665628
3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 102670451
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile (CID 102665681) is 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile is CC1(C)CC(=O)N(Cc2ccc(C#N)cc2Cl)C(=O)C1.
What is the InChIKey of 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is YHYMGGRXNAQIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-15(2)6-13(19)18(14(20)7-15)9-11-4-3-10(8-17)5-12(11)16/h3-5H,6-7,9H2,1-2H3.
What are the key properties of 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 290.75 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).