1-but-3-ynyl-6-methylpiperazine-2,5-dione

C9H12N2O2 — CID 64972448

IUPAC1-but-3-ynyl-6-methylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)CNC(=O)C1C
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)9(13)10-6-8(11)12/h1,7H,4-6H2,2H3,(H,10,13)
InChIKeyQQKLIBXRASFPSC-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.64
Rot. Bonds2

About 1-but-3-ynyl-6-methylpiperazine-2,5-dione

1-but-3-ynyl-6-methylpiperazine-2,5-dione (PubChem CID 64972448) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-3-ynyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-6-methylpiperazine-2,5-dione
PubChem CID64972448
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-3-ynyl-6-methylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)CNC(=O)C1C
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)9(13)10-6-8(11)12/h1,7H,4-6H2,2H3,(H,10,13)
InChIKeyQQKLIBXRASFPSC-UHFFFAOYSA-N
XLogP-0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-but-3-ynyl-6-methylpiperazine-2,5-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-but-3-ynyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-ynyl-6-methylpiperazine-2,5-dione (CID 64972448) is 1-but-3-ynyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-6-methylpiperazine-2,5-dione is C#CCCN1C(=O)CNC(=O)C1C.
What is the InChIKey of 1-but-3-ynyl-6-methylpiperazine-2,5-dione?
The InChIKey is QQKLIBXRASFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)9(13)10-6-8(11)12/h1,7H,4-6H2,2H3,(H,10,13).
What are the key properties of 1-but-3-ynyl-6-methylpiperazine-2,5-dione?
1-but-3-ynyl-6-methylpiperazine-2,5-dione has a molecular weight of 180.21 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64972448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).