3-(4-ethynylanilino)piperidine-2,6-dione

C13H12N2O2 — CID 170917477

IUPAC3-(4-ethynylanilino)piperidine-2,6-dione
SMILESC#Cc1ccc(NC2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O2/c1-2-9-3-5-10(6-4-9)14-11-7-8-12(16)15-13(11)17/h1,3-6,11,14H,7-8H2,(H,15,16,17)
InChIKeyBOOXZTDUORFUPW-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.88
Rot. Bonds2

About 3-(4-ethynylanilino)piperidine-2,6-dione

3-(4-ethynylanilino)piperidine-2,6-dione (PubChem CID 170917477) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(4-ethynylanilino)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-ethynylanilino)piperidine-2,6-dione
PubChem CID170917477
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(4-ethynylanilino)piperidine-2,6-dione
SMILESC#Cc1ccc(NC2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O2/c1-2-9-3-5-10(6-4-9)14-11-7-8-12(16)15-13(11)17/h1,3-6,11,14H,7-8H2,(H,15,16,17)
InChIKeyBOOXZTDUORFUPW-UHFFFAOYSA-N
XLogP0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylanilino)piperidine-2,6-dione?
The IUPAC name of 3-(4-ethynylanilino)piperidine-2,6-dione (CID 170917477) is 3-(4-ethynylanilino)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-ethynylanilino)piperidine-2,6-dione?
The canonical SMILES for 3-(4-ethynylanilino)piperidine-2,6-dione is C#Cc1ccc(NC2CCC(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-ethynylanilino)piperidine-2,6-dione?
The InChIKey is BOOXZTDUORFUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-9-3-5-10(6-4-9)14-11-7-8-12(16)15-13(11)17/h1,3-6,11,14H,7-8H2,(H,15,16,17).
What are the key properties of 3-(4-ethynylanilino)piperidine-2,6-dione?
3-(4-ethynylanilino)piperidine-2,6-dione has a molecular weight of 228.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylanilino)piperidine-2,6-dione is sourced from PubChem (CID 170917477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).