5-acetyl-1,3-diazinane-2,4,6-trione

C6H6N2O4 — CID 598441

IUPAC5-acetyl-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H6N2O4/c1-2(9)3-4(10)7-6(12)8-5(3)11/h3H,1H3,(H2,7,8,10,11,12)
InChIKeyJYCJAUHMORTXOQ-UHFFFAOYSA-N
MW170.12 g/mol
LogP-1.44
Rot. Bonds1

About 5-acetyl-1,3-diazinane-2,4,6-trione

5-acetyl-1,3-diazinane-2,4,6-trione (PubChem CID 598441) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 5-acetyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1,3-diazinane-2,4,6-trione
PubChem CID598441
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name5-acetyl-1,3-diazinane-2,4,6-trione
SMILESCC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H6N2O4/c1-2(9)3-4(10)7-6(12)8-5(3)11/h3H,1H3,(H2,7,8,10,11,12)
InChIKeyJYCJAUHMORTXOQ-UHFFFAOYSA-N
XLogP-1.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1,3-diazinane-2,4,6-trione (CID 598441) is 5-acetyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1,3-diazinane-2,4,6-trione is CC(=O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-acetyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JYCJAUHMORTXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-2(9)3-4(10)7-6(12)8-5(3)11/h3H,1H3,(H2,7,8,10,11,12).
What are the key properties of 5-acetyl-1,3-diazinane-2,4,6-trione?
5-acetyl-1,3-diazinane-2,4,6-trione has a molecular weight of 170.12 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 598441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).