4-but-2-ynoyl-3,3-dimethylpiperazin-2-one

C10H14N2O2 — CID 106741458

IUPAC4-but-2-ynoyl-3,3-dimethylpiperazin-2-one
SMILESCC#CC(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C10H14N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h6-7H2,1-3H3,(H,11,14)
InChIKeyZNKZIUOFUDECHW-UHFFFAOYSA-N
MW194.23 g/mol
LogP-0.25
Rot. Bonds

About 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one

4-but-2-ynoyl-3,3-dimethylpiperazin-2-one (PubChem CID 106741458) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-but-2-ynoyl-3,3-dimethylpiperazin-2-one
PubChem CID106741458
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-but-2-ynoyl-3,3-dimethylpiperazin-2-one
SMILESCC#CC(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C10H14N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h6-7H2,1-3H3,(H,11,14)
InChIKeyZNKZIUOFUDECHW-UHFFFAOYSA-N
XLogP-0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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 ≤ 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 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one (CID 106741458) is 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one is CC#CC(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one?
The InChIKey is ZNKZIUOFUDECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h6-7H2,1-3H3,(H,11,14).
What are the key properties of 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one?
4-but-2-ynoyl-3,3-dimethylpiperazin-2-one has a molecular weight of 194.23 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 106741458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).