5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione

C8H8N2O4 — CID 131234014

IUPAC5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)/C=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H8N2O4/c1-4(11)2-3-5-6(12)9-8(14)10-7(5)13/h2-3,5H,1H3,(H2,9,10,12,13,14)/b3-2+
InChIKeyXSLILPVGWBVPJQ-NSCUHMNNSA-N
MW196.16 g/mol
LogP-0.89
Rot. Bonds2

About 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione

5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione (PubChem CID 131234014) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione
PubChem CID131234014
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)/C=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H8N2O4/c1-4(11)2-3-5-6(12)9-8(14)10-7(5)13/h2-3,5H,1H3,(H2,9,10,12,13,14)/b3-2+
InChIKeyXSLILPVGWBVPJQ-NSCUHMNNSA-N
XLogP-0.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione (CID 131234014) is 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione is CC(=O)/C=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XSLILPVGWBVPJQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4(11)2-3-5-6(12)9-8(14)10-7(5)13/h2-3,5H,1H3,(H2,9,10,12,13,14)/b3-2+.
What are the key properties of 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 196.16 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 131234014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).