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

C15H17N3O2 — CID 114481242

IUPAC4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C15H17N3O2/c1-10-6-11(7-16)4-5-12(10)8-18-9-13(19)17-14(20)15(18,2)3/h4-6H,8-9H2,1-3H3,(H,17,19,20)
InChIKeyXFOKBEGTBKQBHN-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.10
Rot. Bonds2

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

4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114481242) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114481242
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C15H17N3O2/c1-10-6-11(7-16)4-5-12(10)8-18-9-13(19)17-14(20)15(18,2)3/h4-6H,8-9H2,1-3H3,(H,17,19,20)
InChIKeyXFOKBEGTBKQBHN-UHFFFAOYSA-N
XLogP1.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.10
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-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075598
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile (CID 114481242) is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is XFOKBEGTBKQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-6-11(7-16)4-5-12(10)8-18-9-13(19)17-14(20)15(18,2)3/h4-6H,8-9H2,1-3H3,(H,17,19,20).
What are the key properties of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile?
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).