2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid

C9H12N2O6 — CID 166696616

IUPAC2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid
SMILESCN1C(=O)C(C)(C(=O)C(=O)O)C(=O)N(C)C1O
InChIInChI=1S/C9H12N2O6/c1-9(4(12)5(13)14)6(15)10(2)8(17)11(3)7(9)16/h8,17H,1-3H3,(H,13,14)
InChIKeyQLITZZPZEMMOOO-UHFFFAOYSA-N
MW244.20 g/mol
LogP-2.15
Rot. Bonds2

About 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid

2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid (PubChem CID 166696616) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid
PubChem CID166696616
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid
SMILESCN1C(=O)C(C)(C(=O)C(=O)O)C(=O)N(C)C1O
InChIInChI=1S/C9H12N2O6/c1-9(4(12)5(13)14)6(15)10(2)8(17)11(3)7(9)16/h8,17H,1-3H3,(H,13,14)
InChIKeyQLITZZPZEMMOOO-UHFFFAOYSA-N
XLogP-2.15
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid (CID 166696616) is 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid is CN1C(=O)C(C)(C(=O)C(=O)O)C(=O)N(C)C1O.
What is the InChIKey of 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid?
The InChIKey is QLITZZPZEMMOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6/c1-9(4(12)5(13)14)6(15)10(2)8(17)11(3)7(9)16/h8,17H,1-3H3,(H,13,14).
What are the key properties of 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid?
2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid has a molecular weight of 244.20 g/mol, XLogP of -2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,3,5-trimethyl-4,6-dioxo-1,3-diazinan-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 166696616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).