3-phenyl-1-prop-2-ynylpiperazine-2,5-dione

C13H12N2O2 — CID 64963692

IUPAC3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C13H12N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,3-7,12H,8-9H2,(H,14,16)
InChIKeyUASRGHHPTNKQOQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.32
Rot. Bonds2

About 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione

3-phenyl-1-prop-2-ynylpiperazine-2,5-dione (PubChem CID 64963692) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
PubChem CID64963692
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C13H12N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,3-7,12H,8-9H2,(H,14,16)
InChIKeyUASRGHHPTNKQOQ-UHFFFAOYSA-N
XLogP0.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The IUPAC name of 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione (CID 64963692) is 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione is C#CCN1CC(=O)NC(c2ccccc2)C1=O.
What is the InChIKey of 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The InChIKey is UASRGHHPTNKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-8-15-9-11(16)14-12(13(15)17)10-6-4-3-5-7-10/h1,3-7,12H,8-9H2,(H,14,16).
What are the key properties of 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
3-phenyl-1-prop-2-ynylpiperazine-2,5-dione has a molecular weight of 228.25 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-prop-2-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64963692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).