2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid

C8H11N3O6 — CID 107409586

IUPAC2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C8H11N3O6/c1-17-5(12)3-2-4(6(13)14)11-7(15)9-10-8(11)16/h4H,2-3H2,1H3,(H,9,15)(H,10,16)(H,13,14)
InChIKeyKBSQOCDQCXWIDG-UHFFFAOYSA-N
MW245.19 g/mol
LogP-1.56
Rot. Bonds5

About 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid (PubChem CID 107409586) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid
PubChem CID107409586
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C8H11N3O6/c1-17-5(12)3-2-4(6(13)14)11-7(15)9-10-8(11)16/h4H,2-3H2,1H3,(H,9,15)(H,10,16)(H,13,14)
InChIKeyKBSQOCDQCXWIDG-UHFFFAOYSA-N
XLogP-1.56
TPSA134.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid (CID 107409586) is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(C(=O)O)n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid?
The InChIKey is KBSQOCDQCXWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6/c1-17-5(12)3-2-4(6(13)14)11-7(15)9-10-8(11)16/h4H,2-3H2,1H3,(H,9,15)(H,10,16)(H,13,14).
What are the key properties of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid?
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid has a molecular weight of 245.19 g/mol, XLogP of -1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107409586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).