1-methyl-4-prop-2-ynylpiperazine-2,5-dione

C8H10N2O2 — CID 79941844

IUPAC1-methyl-4-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)N(C)CC1=O
InChIInChI=1S/C8H10N2O2/c1-3-4-10-6-7(11)9(2)5-8(10)12/h1H,4-6H2,2H3
InChIKeyFLJVUHVTBUTPLM-UHFFFAOYSA-N
MW166.18 g/mol
LogP-1.08
Rot. Bonds1

About 1-methyl-4-prop-2-ynylpiperazine-2,5-dione

1-methyl-4-prop-2-ynylpiperazine-2,5-dione (PubChem CID 79941844) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-methyl-4-prop-2-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-prop-2-ynylpiperazine-2,5-dione
PubChem CID79941844
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1-methyl-4-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1CC(=O)N(C)CC1=O
InChIInChI=1S/C8H10N2O2/c1-3-4-10-6-7(11)9(2)5-8(10)12/h1H,4-6H2,2H3
InChIKeyFLJVUHVTBUTPLM-UHFFFAOYSA-N
XLogP-1.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
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 1-methyl-4-prop-2-ynylpiperazine-2,5-dione?
The IUPAC name of 1-methyl-4-prop-2-ynylpiperazine-2,5-dione (CID 79941844) is 1-methyl-4-prop-2-ynylpiperazine-2,5-dione.
What is the SMILES notation for 1-methyl-4-prop-2-ynylpiperazine-2,5-dione?
The canonical SMILES for 1-methyl-4-prop-2-ynylpiperazine-2,5-dione is C#CCN1CC(=O)N(C)CC1=O.
What is the InChIKey of 1-methyl-4-prop-2-ynylpiperazine-2,5-dione?
The InChIKey is FLJVUHVTBUTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-3-4-10-6-7(11)9(2)5-8(10)12/h1H,4-6H2,2H3.
What are the key properties of 1-methyl-4-prop-2-ynylpiperazine-2,5-dione?
1-methyl-4-prop-2-ynylpiperazine-2,5-dione has a molecular weight of 166.18 g/mol, XLogP of -1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-2-ynylpiperazine-2,5-dione is sourced from PubChem (CID 79941844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).