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

C10H6N2O5 — CID 28806099

IUPAC3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C10H6N2O5/c13-10(14)9-11-8(12-17-9)5-1-2-6-7(3-5)16-4-15-6/h1-3H,4H2,(H,13,14)
InChIKeyUAFBUFJWLDGVHZ-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.16
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 28806099) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID28806099
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C10H6N2O5/c13-10(14)9-11-8(12-17-9)5-1-2-6-7(3-5)16-4-15-6/h1-3H,4H2,(H,13,14)
InChIKeyUAFBUFJWLDGVHZ-UHFFFAOYSA-N
XLogP1.16
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid (CID 28806099) is 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is UAFBUFJWLDGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c13-10(14)9-11-8(12-17-9)5-1-2-6-7(3-5)16-4-15-6/h1-3H,4H2,(H,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 234.17 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 28806099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).