3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide

C11H9N3O5 — CID 29140128

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C11H9N3O5/c12-10(15)11-13-9(14-19-11)4-16-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H2,12,15)
InChIKeyCWLQQNBKZWASIA-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.48
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 29140128) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID29140128
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C11H9N3O5/c12-10(15)11-13-9(14-19-11)4-16-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H2,12,15)
InChIKeyCWLQQNBKZWASIA-UHFFFAOYSA-N
XLogP0.48
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide (CID 29140128) is 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(COc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CWLQQNBKZWASIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c12-10(15)11-13-9(14-19-11)4-16-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H2,12,15).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 263.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 29140128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).