4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione

C10H12N2O3 — CID 107989921

IUPAC4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC#CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15)
InChIKeyMTMKKABRHPBEDH-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.73
Rot. Bonds

About 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione

4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 107989921) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID107989921
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC#CC(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15)
InChIKeyMTMKKABRHPBEDH-UHFFFAOYSA-N
XLogP-0.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.73
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 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione (CID 107989921) is 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione is CC#CC(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is MTMKKABRHPBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-4-5-8(14)12-6-7(13)11-9(15)10(12,2)3/h6H2,1-3H3,(H,11,13,15).
What are the key properties of 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione?
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 107989921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).