1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione

C12H11N3O3 — CID 2826306

IUPAC1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H11N3O3/c1-8(16)15-7-11(17)14-10(12(15)18)5-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyNJDPZKFXNDIJSY-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.07
Rot. Bonds1

About 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione

1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione (PubChem CID 2826306) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione
PubChem CID2826306
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H11N3O3/c1-8(16)15-7-11(17)14-10(12(15)18)5-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H,14,17)
InChIKeyNJDPZKFXNDIJSY-UHFFFAOYSA-N
XLogP-0.07
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione (CID 2826306) is 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2cccnc2)C1=O.
What is the InChIKey of 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The InChIKey is NJDPZKFXNDIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8(16)15-7-11(17)14-10(12(15)18)5-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione has a molecular weight of 245.24 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 2826306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).