4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione

C12H13N3O3 — CID 83119029

IUPAC4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione
SMILESCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1
InChIInChI=1S/C12H13N3O3/c1-7-12(18)14-11(17)6-15(7)9-3-4-10(8(2)16)13-5-9/h3-5,7H,6H2,1-2H3,(H,14,17,18)
InChIKeyYAWQSMFXIYAWSE-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.14
Rot. Bonds2

About 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione

4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione (PubChem CID 83119029) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione
PubChem CID83119029
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione
SMILESCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1
InChIInChI=1S/C12H13N3O3/c1-7-12(18)14-11(17)6-15(7)9-3-4-10(8(2)16)13-5-9/h3-5,7H,6H2,1-2H3,(H,14,17,18)
InChIKeyYAWQSMFXIYAWSE-UHFFFAOYSA-N
XLogP0.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione (CID 83119029) is 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione is CC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1.
What is the InChIKey of 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione?
The InChIKey is YAWQSMFXIYAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-12(18)14-11(17)6-15(7)9-3-4-10(8(2)16)13-5-9/h3-5,7H,6H2,1-2H3,(H,14,17,18).
What are the key properties of 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione?
4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione has a molecular weight of 247.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-3-pyridinyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 83119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).