sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

C11H14BrN2NaO3 — CID 23691023

IUPACsodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESC=C(Br)CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H15BrN2O3.Na/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16;/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyWITMQGCBPSZFPH-UHFFFAOYSA-M
MW325.14 g/mol
LogP-2.31
Rot. Bonds4

About sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 23691023) has the molecular formula C11H14BrN2NaO3 and a molecular weight of 325.14 g/mol. Its IUPAC name is sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID23691023
Molecular FormulaC11H14BrN2NaO3
Molecular Weight325.14 g/mol
Exact Mass324.01
IUPAC Namesodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESC=C(Br)CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H15BrN2O3.Na/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16;/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyWITMQGCBPSZFPH-UHFFFAOYSA-M
XLogP-2.31
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 5-2.31
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 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (CID 23691023) is sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is C=C(Br)CC1(C(C)CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is WITMQGCBPSZFPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15BrN2O3.Na/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16;/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 325.14 g/mol, XLogP of -2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-bromoprop-2-enyl)-5-butan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 23691023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).