5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium

C15H18ClN3O4 — CID 16682050

IUPAC5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium
SMILESCC(=O)c1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.C[NH+](C)C
InChIInChI=1S/C12H9ClN2O4.C3H9N/c1-6(16)9-10(17)14-12(19)15(11(9)18)8-4-2-3-7(13)5-8;1-4(2)3/h2-5,18H,1H3,(H,14,17,19);1-3H3
InChIKeyCFGMJMMUCKQGGK-UHFFFAOYSA-N
MW339.78 g/mol
LogP-0.78
Rot. Bonds2

About 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium

5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium (PubChem CID 16682050) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium.

Molecular Properties

Compound Name5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium
PubChem CID16682050
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium
SMILESCC(=O)c1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.C[NH+](C)C
InChIInChI=1S/C12H9ClN2O4.C3H9N/c1-6(16)9-10(17)14-12(19)15(11(9)18)8-4-2-3-7(13)5-8;1-4(2)3/h2-5,18H,1H3,(H,14,17,19);1-3H3
InChIKeyCFGMJMMUCKQGGK-UHFFFAOYSA-N
XLogP-0.78
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium?
The IUPAC name of 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium (CID 16682050) is 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium.
What is the SMILES notation for 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium?
The canonical SMILES for 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium is CC(=O)c1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.C[NH+](C)C.
What is the InChIKey of 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium?
The InChIKey is CFGMJMMUCKQGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4.C3H9N/c1-6(16)9-10(17)14-12(19)15(11(9)18)8-4-2-3-7(13)5-8;1-4(2)3/h2-5,18H,1H3,(H,14,17,19);1-3H3.
What are the key properties of 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium?
5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium has a molecular weight of 339.78 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3-chlorophenyl)-2,6-dioxopyrimidin-4-olate;trimethylazanium is sourced from PubChem (CID 16682050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).