sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate

C12H6ClN2NaO6 — CID 23664816

IUPACsodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H7ClN2O6.Na/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;/h1-4H,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyKWXUMQAWKGFOKH-UHFFFAOYSA-M
MW332.63 g/mol
LogP-3.76
Rot. Bonds3

About sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate

sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23664816) has the molecular formula C12H6ClN2NaO6 and a molecular weight of 332.63 g/mol. Its IUPAC name is sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namesodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID23664816
Molecular FormulaC12H6ClN2NaO6
Molecular Weight332.63 g/mol
Exact Mass331.98
IUPAC Namesodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H7ClN2O6.Na/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;/h1-4H,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyKWXUMQAWKGFOKH-UHFFFAOYSA-M
XLogP-3.76
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 5-3.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23664816) is sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+].
What is the InChIKey of sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is KWXUMQAWKGFOKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7ClN2O6.Na/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;/h1-4H,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 332.63 g/mol, XLogP of -3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23664816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).