4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile

C14H14N2O2 — CID 114481351

IUPAC4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)CCCC1=O
InChIInChI=1S/C14H14N2O2/c1-10-7-11(8-15)5-6-12(10)9-16-13(17)3-2-4-14(16)18/h5-7H,2-4,9H2,1H3
InChIKeyMXUHNYMSLLAQFI-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.91
Rot. Bonds2

About 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile

4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114481351) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114481351
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)CCCC1=O
InChIInChI=1S/C14H14N2O2/c1-10-7-11(8-15)5-6-12(10)9-16-13(17)3-2-4-14(16)18/h5-7H,2-4,9H2,1H3
InChIKeyMXUHNYMSLLAQFI-UHFFFAOYSA-N
XLogP1.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile (CID 114481351) is 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1C(=O)CCCC1=O.
What is the InChIKey of 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is MXUHNYMSLLAQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-7-11(8-15)5-6-12(10)9-16-13(17)3-2-4-14(16)18/h5-7H,2-4,9H2,1H3.
What are the key properties of 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).