6-benzylpiperazine-2,3,5-trione

C11H10N2O3 — CID 14446168

IUPAC6-benzylpiperazine-2,3,5-trione
SMILESO=C1NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C11H10N2O3/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14,16)
InChIKeyWKSROKPAPSNRAH-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.63
Rot. Bonds2

About 6-benzylpiperazine-2,3,5-trione

6-benzylpiperazine-2,3,5-trione (PubChem CID 14446168) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6-benzylpiperazine-2,3,5-trione.

Molecular Properties

Compound Name6-benzylpiperazine-2,3,5-trione
PubChem CID14446168
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name6-benzylpiperazine-2,3,5-trione
SMILESO=C1NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C11H10N2O3/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14,16)
InChIKeyWKSROKPAPSNRAH-UHFFFAOYSA-N
XLogP-0.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylpiperazine-2,3,5-trione?
The IUPAC name of 6-benzylpiperazine-2,3,5-trione (CID 14446168) is 6-benzylpiperazine-2,3,5-trione.
What is the SMILES notation for 6-benzylpiperazine-2,3,5-trione?
The canonical SMILES for 6-benzylpiperazine-2,3,5-trione is O=C1NC(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of 6-benzylpiperazine-2,3,5-trione?
The InChIKey is WKSROKPAPSNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14,16).
What are the key properties of 6-benzylpiperazine-2,3,5-trione?
6-benzylpiperazine-2,3,5-trione has a molecular weight of 218.21 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylpiperazine-2,3,5-trione is sourced from PubChem (CID 14446168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).