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

C8H10N2O4 — CID 115021305

IUPAC3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(C2CCCCO2)no1
InChIInChI=1S/C8H10N2O4/c11-8(12)7-9-6(10-14-7)5-3-1-2-4-13-5/h5H,1-4H2,(H,11,12)
InChIKeyAQUPUDVXBHDGKJ-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.01
Rot. Bonds2

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

3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 115021305) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID115021305
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(C2CCCCO2)no1
InChIInChI=1S/C8H10N2O4/c11-8(12)7-9-6(10-14-7)5-3-1-2-4-13-5/h5H,1-4H2,(H,11,12)
InChIKeyAQUPUDVXBHDGKJ-UHFFFAOYSA-N
XLogP1.01
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991756
3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
CID 105490287
4-methyl-2-(oxan-2-yl)pyrimidine-5-carboxylic acid
CID 165448964
3-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081706
6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 65330890
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 65328340
3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115021927
3-(oxan-2-yl)-5-(1-phenylcyclopropyl)-1,2,4-oxadiazole
CID 154783131
1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65328398
3-(1-ethylpiperidin-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081722
4-ethyl-5-(oxan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 105482844
2-(oxolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117154731

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid (CID 115021305) is 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(C2CCCCO2)no1.
What is the InChIKey of 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is AQUPUDVXBHDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-8(12)7-9-6(10-14-7)5-3-1-2-4-13-5/h5H,1-4H2,(H,11,12).
What are the key properties of 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid?
3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 115021305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).