3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid

C7H10N2O3 — CID 55262936

IUPAC3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid
SMILESCC(C)(C)c1noc(C(=O)O)n1
InChIInChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)12-9-6/h1-3H3,(H,10,11)
InChIKeyKXCQFZZGMDXNGS-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.07
Rot. Bonds1

About 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid

3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 55262936) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID55262936
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid
SMILESCC(C)(C)c1noc(C(=O)O)n1
InChIInChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)12-9-6/h1-3H3,(H,10,11)
InChIKeyKXCQFZZGMDXNGS-UHFFFAOYSA-N
XLogP1.07
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1,2,4-oxadiazole-5-carboxylic acid
CID 21522757
[3-(Propan-2-yl)-1,2,4-oxadiazol-5-yl]methanol
CID 25219499
(3-Ethyl-1,2,4-oxadiazol-5-yl)methanol
CID 28063865
Lithium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
CID 132327717
(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methanol
CID 43558834
Lithium(1+) ion 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate
CID 132344005
5-Tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 19786334
5-Ethyl-1,2,4-oxadiazole-3-carboxylic acid
CID 20849934
5-Methyl-1,2,4-oxadiazole-3-carboxylic acid
CID 23448650
3-(Methoxymethyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 66993527
5-(1-Fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 152556076
3-[1-(Fluoromethyl)cyclopropyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 153295544

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid (CID 55262936) is 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid is CC(C)(C)c1noc(C(=O)O)n1.
What is the InChIKey of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is KXCQFZZGMDXNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)12-9-6/h1-3H3,(H,10,11).
What are the key properties of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid?
3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 55262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).