Sodium 5-(2-propen-1-yl)-barbiturate

C7H8N2NaO3 — CID 53471053

IUPAC—
SMILESC=CCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C7H8N2O3.Na/c1-2-3-4-5(10)8-7(12)9-6(4)11;/h2,4H,1,3H2,(H2,8,9,10,11,12);
InChIKeyQYXIJTRDJDBIRK-UHFFFAOYSA-N
MW191.14 g/mol
LogP-0.84
Rot. Bonds2

About Sodium 5-(2-propen-1-yl)-barbiturate

Sodium 5-(2-propen-1-yl)-barbiturate (PubChem CID 53471053) has the molecular formula C7H8N2NaO3 and a molecular weight of 191.14 g/mol.

Molecular Properties

Compound NameSodium 5-(2-propen-1-yl)-barbiturate
PubChem CID53471053
Molecular FormulaC7H8N2NaO3
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name—
SMILESC=CCC1C(=O)NC(=O)NC1=O.[Na]
InChIInChI=1S/C7H8N2O3.Na/c1-2-3-4-5(10)8-7(12)9-6(4)11;/h2,4H,1,3H2,(H2,8,9,10,11,12);
InChIKeyQYXIJTRDJDBIRK-UHFFFAOYSA-N
XLogP-0.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.84
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-(2-propen-1-yl)-barbiturate?
The IUPAC name of Sodium 5-(2-propen-1-yl)-barbiturate (CID 53471053) is not available.
What is the SMILES notation for Sodium 5-(2-propen-1-yl)-barbiturate?
The canonical SMILES for Sodium 5-(2-propen-1-yl)-barbiturate is C=CCC1C(=O)NC(=O)NC1=O.[Na].
What is the InChIKey of Sodium 5-(2-propen-1-yl)-barbiturate?
The InChIKey is QYXIJTRDJDBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3.Na/c1-2-3-4-5(10)8-7(12)9-6(4)11;/h2,4H,1,3H2,(H2,8,9,10,11,12);.
What are the key properties of Sodium 5-(2-propen-1-yl)-barbiturate?
Sodium 5-(2-propen-1-yl)-barbiturate has a molecular weight of 191.14 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 5-(2-propen-1-yl)-barbiturate is sourced from PubChem (CID 53471053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).