4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid

C7H9N3O5 — CID 107409524

IUPAC4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H9N3O5/c11-5(12)3-1-15-2-4(3)10-6(13)8-9-7(10)14/h3-4H,1-2H2,(H,8,13)(H,9,14)(H,11,12)
InChIKeyMEHGZVUIDXMIDP-UHFFFAOYSA-N
MW215.16 g/mol
LogP-1.86
Rot. Bonds2

About 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid

4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid (PubChem CID 107409524) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid
PubChem CID107409524
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H9N3O5/c11-5(12)3-1-15-2-4(3)10-6(13)8-9-7(10)14/h3-4H,1-2H2,(H,8,13)(H,9,14)(H,11,12)
InChIKeyMEHGZVUIDXMIDP-UHFFFAOYSA-N
XLogP-1.86
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
4-pyrrol-1-yloxolane-3-carboxylic acid
CID 66238471
4-methyloxolane-3-carboxylic acid
CID 83669962
4-(1,1-dioxo-1,2-thiazolidin-2-yl)oxolane-3-carboxylic acid
CID 66240870
4-(1,3-dioxo-4H-isoquinolin-2-yl)oxolane-3-carboxylic acid
CID 66240294
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]oxolane-3-carboxylic acid
CID 66222068
4-[(3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 66241377
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 57070132
(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98124662
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid (CID 107409524) is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid is O=C(O)C1COCC1n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid?
The InChIKey is MEHGZVUIDXMIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c11-5(12)3-1-15-2-4(3)10-6(13)8-9-7(10)14/h3-4H,1-2H2,(H,8,13)(H,9,14)(H,11,12).
What are the key properties of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid?
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid has a molecular weight of 215.16 g/mol, XLogP of -1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 107409524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).