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

C8H10N2O4 — CID 593113

IUPAC5-butanoyl-1,3-diazinane-2,4,6-trione
SMILESCCCC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H10N2O4/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h5H,2-3H2,1H3,(H2,9,10,12,13,14)
InChIKeyIFQGVFRGDUUPOL-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.66
Rot. Bonds3

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

5-butanoyl-1,3-diazinane-2,4,6-trione (PubChem CID 593113) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-butanoyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butanoyl-1,3-diazinane-2,4,6-trione
PubChem CID593113
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name5-butanoyl-1,3-diazinane-2,4,6-trione
SMILESCCCC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H10N2O4/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h5H,2-3H2,1H3,(H2,9,10,12,13,14)
InChIKeyIFQGVFRGDUUPOL-UHFFFAOYSA-N
XLogP-0.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.66
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-butanoyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butanoyl-1,3-diazinane-2,4,6-trione (CID 593113) is 5-butanoyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butanoyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butanoyl-1,3-diazinane-2,4,6-trione is CCCC(=O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butanoyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IFQGVFRGDUUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h5H,2-3H2,1H3,(H2,9,10,12,13,14).
What are the key properties of 5-butanoyl-1,3-diazinane-2,4,6-trione?
5-butanoyl-1,3-diazinane-2,4,6-trione has a molecular weight of 198.18 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 593113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).