sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione

C11H16N2NaO3+ — CID 20838018

IUPACsodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16);/q;+1/b7-6+;
InChIKeyOQLZQQCXUHKXAD-UHDJGPCESA-N
MW247.25 g/mol
LogP-1.89
Rot. Bonds3

About sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione

sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 20838018) has the molecular formula C11H16N2NaO3+ and a molecular weight of 247.25 g/mol. Its IUPAC name is sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione
PubChem CID20838018
Molecular FormulaC11H16N2NaO3+
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Namesodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16);/q;+1/b7-6+;
InChIKeyOQLZQQCXUHKXAD-UHDJGPCESA-N
XLogP-1.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione (CID 20838018) is sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione is CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OQLZQQCXUHKXAD-UHDJGPCESA-N. The full InChI is InChI=1S/C11H16N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16);/q;+1/b7-6+;.
What are the key properties of sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione?
sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 247.25 g/mol, XLogP of -1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 20838018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).