sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

C12H13N2NaO3 — CID 23686867

IUPACsodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(C2C=CCC2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H14N2O3.Na/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16;/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyOSAUDFMJMGEPIE-UHFFFAOYSA-M
MW256.24 g/mol
LogP-3.11
Rot. Bonds3

About sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (PubChem CID 23686867) has the molecular formula C12H13N2NaO3 and a molecular weight of 256.24 g/mol. Its IUPAC name is sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
PubChem CID23686867
Molecular FormulaC12H13N2NaO3
Molecular Weight256.24 g/mol
Exact Mass256.08
IUPAC Namesodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(C2C=CCC2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H14N2O3.Na/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16;/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyOSAUDFMJMGEPIE-UHFFFAOYSA-M
XLogP-3.11
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-3.11
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-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (CID 23686867) is sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is C=CCC1(C2C=CCC2)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The InChIKey is OSAUDFMJMGEPIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O3.Na/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16;/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate has a molecular weight of 256.24 g/mol, XLogP of -3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyclopent-2-en-1-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23686867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).