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

C12H18N2NaO3+ — CID 54600109

IUPACsodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC/C=C(\CC)C1(C(C)C)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-5-8(6-2)12(7(3)4)9(15)13-11(17)14-10(12)16;/h5,7H,6H2,1-4H3,(H2,13,14,15,16,17);/q;+1/b8-5+;
InChIKeyKSHSMIOEKZNPPQ-HAAWTFQLSA-N
MW261.28 g/mol
LogP-1.64
Rot. Bonds3

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

sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 54600109) has the molecular formula C12H18N2NaO3+ and a molecular weight of 261.28 g/mol. Its IUPAC name is sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID54600109
Molecular FormulaC12H18N2NaO3+
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Namesodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC/C=C(\CC)C1(C(C)C)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-5-8(6-2)12(7(3)4)9(15)13-11(17)14-10(12)16;/h5,7H,6H2,1-4H3,(H2,13,14,15,16,17);/q;+1/b8-5+;
InChIKeyKSHSMIOEKZNPPQ-HAAWTFQLSA-N
XLogP-1.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-1.64
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-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 54600109) is sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione is C/C=C(\CC)C1(C(C)C)C(=O)NC(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is KSHSMIOEKZNPPQ-HAAWTFQLSA-N. The full InChI is InChI=1S/C12H18N2O3.Na/c1-5-8(6-2)12(7(3)4)9(15)13-11(17)14-10(12)16;/h5,7H,6H2,1-4H3,(H2,13,14,15,16,17);/q;+1/b8-5+;.
What are the key properties of sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 261.28 g/mol, XLogP of -1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-pent-2-en-3-yl]-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54600109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).