5-butyl-1-methyl-1,3-diazinane-2,4,6-trione

C9H14N2O3 — CID 12734015

IUPAC5-butyl-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C9H14N2O3/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14)
InChIKeyVGKCRBQHLVGCAM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.50
Rot. Bonds3

About 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione

5-butyl-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 12734015) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butyl-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID12734015
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-butyl-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCCCCC1C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C9H14N2O3/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14)
InChIKeyVGKCRBQHLVGCAM-UHFFFAOYSA-N
XLogP0.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
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-butyl-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione (CID 12734015) is 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione is CCCCC1C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VGKCRBQHLVGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14).
What are the key properties of 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione?
5-butyl-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 198.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12734015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).