1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione

C10H14N2O2 — CID 66069047

IUPAC1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
SMILESC#CCCN1C(=O)CNC(C)(C)C1=O
InChIInChI=1S/C10H14N2O2/c1-4-5-6-12-8(13)7-11-10(2,3)9(12)14/h1,11H,5-7H2,2-3H3
InChIKeyCHYCXJOQZBEKOK-UHFFFAOYSA-N
MW194.23 g/mol
LogP-0.25
Rot. Bonds2

About 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione

1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66069047) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID66069047
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
SMILESC#CCCN1C(=O)CNC(C)(C)C1=O
InChIInChI=1S/C10H14N2O2/c1-4-5-6-12-8(13)7-11-10(2,3)9(12)14/h1,11H,5-7H2,2-3H3
InChIKeyCHYCXJOQZBEKOK-UHFFFAOYSA-N
XLogP-0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
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 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione (CID 66069047) is 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione is C#CCCN1C(=O)CNC(C)(C)C1=O.
What is the InChIKey of 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is CHYCXJOQZBEKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-4-5-6-12-8(13)7-11-10(2,3)9(12)14/h1,11H,5-7H2,2-3H3.
What are the key properties of 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione?
1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 194.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66069047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).