4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid

C6H6N2O5 — CID 82405967

IUPAC4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)CCc1nonc1C(=O)O
InChIInChI=1S/C6H6N2O5/c9-4(10)2-1-3-5(6(11)12)8-13-7-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyPELRHMOMLUPARW-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.22
Rot. Bonds4

About 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid

4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 82405967) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID82405967
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)CCc1nonc1C(=O)O
InChIInChI=1S/C6H6N2O5/c9-4(10)2-1-3-5(6(11)12)8-13-7-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyPELRHMOMLUPARW-UHFFFAOYSA-N
XLogP-0.22
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 82405967) is 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)CCc1nonc1C(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is PELRHMOMLUPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-4(10)2-1-3-5(6(11)12)8-13-7-3/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 82405967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).