sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate

C11H15N2NaO3 — CID 23686594

IUPACsodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCC1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-5-4-6(2)11(7(5)3)8(14)12-10(16)13-9(11)15;/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyVKVHYSJZKWGWBS-UHFFFAOYSA-M
MW246.24 g/mol
LogP-3.34
Rot. Bonds

About sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate

sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate (PubChem CID 23686594) has the molecular formula C11H15N2NaO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate.

Molecular Properties

Compound Namesodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate
PubChem CID23686594
Molecular FormulaC11H15N2NaO3
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namesodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCC1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+]
InChIInChI=1S/C11H16N2O3.Na/c1-5-4-6(2)11(7(5)3)8(14)12-10(16)13-9(11)15;/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyVKVHYSJZKWGWBS-UHFFFAOYSA-M
XLogP-3.34
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-3.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pentobarbital Sodium
CID 23676152
Butabarbital Sodium
CID 23690439
Amobarbital sodium (JAN/USP)
CID 23689390
Butethal sodium
CID 23681182
Hexethal sodium
CID 23690440
barbituric acid, 5-butyl-5-isopropyl-, sodium salt
CID 23703922
5-Ethyl-5-pentylbarbituric acid sodium salt
CID 137321611
Barbituric acid, 5-ethyl-5-(1-methylheptyl)-, (+)-, sodium salt
CID 23703908
Isoamyl propargylbarbituric acid sodium salt
CID 137321471
Sodium 5-isobutyl-5-isopropylbarbiturate
CID 137321483
5-(1-Ethylpropyl)-5-methylbarbituric acid sodium salt
CID 137321496
5-Butyl-5-(1-ethylpropyl)barbituric acid sodium salt
CID 137321500

Frequently Asked Questions

What is the IUPAC name of sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The IUPAC name of sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate (CID 23686594) is sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate.
What is the SMILES notation for sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The canonical SMILES for sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate is CC1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+].
What is the InChIKey of sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The InChIKey is VKVHYSJZKWGWBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3.Na/c1-5-4-6(2)11(7(5)3)8(14)12-10(16)13-9(11)15;/h5-7H,4H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate?
sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate has a molecular weight of 246.24 g/mol, XLogP of -3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3,4-trimethyl-6,10-dioxo-7,9-diazaspiro[4.5]dec-8-en-8-olate is sourced from PubChem (CID 23686594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).