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

C12H20N2O3 — CID 28201

IUPAC5,5-dibutyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(CCCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyKXOZJFGEGGNJDX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.72
Rot. Bonds6

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

5,5-dibutyl-1,3-diazinane-2,4,6-trione (PubChem CID 28201) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5,5-dibutyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dibutyl-1,3-diazinane-2,4,6-trione
PubChem CID28201
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name5,5-dibutyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(CCCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyKXOZJFGEGGNJDX-UHFFFAOYSA-N
XLogP1.72
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5,5-dibutyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dibutyl-1,3-diazinane-2,4,6-trione (CID 28201) is 5,5-dibutyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dibutyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dibutyl-1,3-diazinane-2,4,6-trione is CCCCC1(CCCC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5,5-dibutyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KXOZJFGEGGNJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 5,5-dibutyl-1,3-diazinane-2,4,6-trione?
5,5-dibutyl-1,3-diazinane-2,4,6-trione has a molecular weight of 240.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 28201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).