4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione

C12H13N3O3 — CID 113433052

IUPAC4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
SMILESCC(=O)c1cc(N2CC(=O)NC(=O)C2)ccc1N
InChIInChI=1S/C12H13N3O3/c1-7(16)9-4-8(2-3-10(9)13)15-5-11(17)14-12(18)6-15/h2-4H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyJLRKNFJBXFKLGJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.07
Rot. Bonds2

About 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione

4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione (PubChem CID 113433052) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
PubChem CID113433052
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
SMILESCC(=O)c1cc(N2CC(=O)NC(=O)C2)ccc1N
InChIInChI=1S/C12H13N3O3/c1-7(16)9-4-8(2-3-10(9)13)15-5-11(17)14-12(18)6-15/h2-4H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyJLRKNFJBXFKLGJ-UHFFFAOYSA-N
XLogP-0.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione (CID 113433052) is 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione is CC(=O)c1cc(N2CC(=O)NC(=O)C2)ccc1N.
What is the InChIKey of 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione?
The InChIKey is JLRKNFJBXFKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(16)9-4-8(2-3-10(9)13)15-5-11(17)14-12(18)6-15/h2-4H,5-6,13H2,1H3,(H,14,17,18).
What are the key properties of 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione?
4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione has a molecular weight of 247.25 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione is sourced from PubChem (CID 113433052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).