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

C10H14N2NaO3+ — CID 54598988

IUPACsodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC/C=C(/C)C1C(=O)NC(=O)N(CC)C1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-6(3)7-8(13)11-10(15)12(5-2)9(7)14;/h4,7H,5H2,1-3H3,(H,11,13,15);/q;+1/b6-4-;
InChIKeyFDHPFBHDKWSOFK-YHSAGPEESA-N
MW233.22 g/mol
LogP-2.33
Rot. Bonds2

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

sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 54598988) has the molecular formula C10H14N2NaO3+ and a molecular weight of 233.22 g/mol. Its IUPAC name is sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID54598988
Molecular FormulaC10H14N2NaO3+
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Namesodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC/C=C(/C)C1C(=O)NC(=O)N(CC)C1=O.[Na+]
InChIInChI=1S/C10H14N2O3.Na/c1-4-6(3)7-8(13)11-10(15)12(5-2)9(7)14;/h4,7H,5H2,1-3H3,(H,11,13,15);/q;+1/b6-4-;
InChIKeyFDHPFBHDKWSOFK-YHSAGPEESA-N
XLogP-2.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
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-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione (CID 54598988) is sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione is C/C=C(/C)C1C(=O)NC(=O)N(CC)C1=O.[Na+].
What is the InChIKey of sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FDHPFBHDKWSOFK-YHSAGPEESA-N. The full InChI is InChI=1S/C10H14N2O3.Na/c1-4-6(3)7-8(13)11-10(15)12(5-2)9(7)14;/h4,7H,5H2,1-3H3,(H,11,13,15);/q;+1/b6-4-;.
What are the key properties of sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione?
sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 233.22 g/mol, XLogP of -2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(Z)-but-2-en-2-yl]-1-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54598988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).