1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione

C9H14N2O3 — CID 64680135

IUPAC1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C9H14N2O3/c1-7(12)5-8(13)11-4-3-10(2)9(14)6-11/h3-6H2,1-2H3
InChIKeyJEEOIXGRKGLUIK-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.73
Rot. Bonds2

About 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione

1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione (PubChem CID 64680135) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione
PubChem CID64680135
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C9H14N2O3/c1-7(12)5-8(13)11-4-3-10(2)9(14)6-11/h3-6H2,1-2H3
InChIKeyJEEOIXGRKGLUIK-UHFFFAOYSA-N
XLogP-0.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione (CID 64680135) is 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione?
The InChIKey is JEEOIXGRKGLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-7(12)5-8(13)11-4-3-10(2)9(14)6-11/h3-6H2,1-2H3.
What are the key properties of 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione?
1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione has a molecular weight of 198.22 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxopiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 64680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).