3-ethyl-1-pent-3-ynylpiperazine-2,5-dione

C11H16N2O2 — CID 116645631

IUPAC3-ethyl-1-pent-3-ynylpiperazine-2,5-dione
SMILESCC#CCCN1CC(=O)NC(CC)C1=O
InChIInChI=1S/C11H16N2O2/c1-3-5-6-7-13-8-10(14)12-9(4-2)11(13)15/h9H,4,6-8H2,1-2H3,(H,12,14)
InChIKeyFLBKTNUHWKIQHW-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.14
Rot. Bonds3

About 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione

3-ethyl-1-pent-3-ynylpiperazine-2,5-dione (PubChem CID 116645631) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-pent-3-ynylpiperazine-2,5-dione
PubChem CID116645631
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-ethyl-1-pent-3-ynylpiperazine-2,5-dione
SMILESCC#CCCN1CC(=O)NC(CC)C1=O
InChIInChI=1S/C11H16N2O2/c1-3-5-6-7-13-8-10(14)12-9(4-2)11(13)15/h9H,4,6-8H2,1-2H3,(H,12,14)
InChIKeyFLBKTNUHWKIQHW-UHFFFAOYSA-N
XLogP0.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.14
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-ethyl-1-pent-3-ynylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione (CID 116645631) is 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione is CC#CCCN1CC(=O)NC(CC)C1=O.
What is the InChIKey of 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione?
The InChIKey is FLBKTNUHWKIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-5-6-7-13-8-10(14)12-9(4-2)11(13)15/h9H,4,6-8H2,1-2H3,(H,12,14).
What are the key properties of 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione?
3-ethyl-1-pent-3-ynylpiperazine-2,5-dione has a molecular weight of 208.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pent-3-ynylpiperazine-2,5-dione is sourced from PubChem (CID 116645631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).