sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate

C13H19N2NaO3 — CID 23686605

IUPACsodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCC(C)C1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-6(2)9-5-7(3)13(8(9)4)10(16)14-12(18)15-11(13)17;/h6-9H,5H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeySEAVSYIBHBJDCO-UHFFFAOYSA-M
MW274.30 g/mol
LogP-2.70
Rot. Bonds1

About sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate

sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate (PubChem CID 23686605) has the molecular formula C13H19N2NaO3 and a molecular weight of 274.30 g/mol. Its IUPAC name is sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate.

Molecular Properties

Compound Namesodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate
PubChem CID23686605
Molecular FormulaC13H19N2NaO3
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Namesodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCC(C)C1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-6(2)9-5-7(3)13(8(9)4)10(16)14-12(18)15-11(13)17;/h6-9H,5H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeySEAVSYIBHBJDCO-UHFFFAOYSA-M
XLogP-2.70
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-2.70
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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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The IUPAC name of sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate (CID 23686605) is sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate.
What is the SMILES notation for sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The canonical SMILES for sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate is CC(C)C1CC(C)C2(C(=O)N=C([O-])NC2=O)C1C.[Na+].
What is the InChIKey of sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The InChIKey is SEAVSYIBHBJDCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N2O3.Na/c1-6(2)9-5-7(3)13(8(9)4)10(16)14-12(18)15-11(13)17;/h6-9H,5H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate has a molecular weight of 274.30 g/mol, XLogP of -2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate is sourced from PubChem (CID 23686605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).