4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione

C12H12BrN3O4 — CID 66061926

IUPAC4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H12BrN3O4/c1-7-12(20)14-9(17)5-16(7)11(19)6-15-4-8(13)2-3-10(15)18/h2-4,7H,5-6H2,1H3,(H,14,17,20)
InChIKeyNFTRTKNYLOCOFC-UHFFFAOYSA-N
MW342.15 g/mol
LogP-0.52
Rot. Bonds2

About 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione

4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061926) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
PubChem CID66061926
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H12BrN3O4/c1-7-12(20)14-9(17)5-16(7)11(19)6-15-4-8(13)2-3-10(15)18/h2-4,7H,5-6H2,1H3,(H,14,17,20)
InChIKeyNFTRTKNYLOCOFC-UHFFFAOYSA-N
XLogP-0.52
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-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 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione (CID 66061926) is 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione?
The InChIKey is NFTRTKNYLOCOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-7-12(20)14-9(17)5-16(7)11(19)6-15-4-8(13)2-3-10(15)18/h2-4,7H,5-6H2,1H3,(H,14,17,20).
What are the key properties of 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione?
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione has a molecular weight of 342.15 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).