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

C7H10N2O3 — CID 19786334

IUPAC5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)no1
InChIInChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)9-12-6/h1-3H3,(H,10,11)
InChIKeyFHJXCPARNFHMSZ-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.07
Rot. Bonds1

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

5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 19786334) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID19786334
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)no1
InChIInChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)9-12-6/h1-3H3,(H,10,11)
InChIKeyFHJXCPARNFHMSZ-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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid (CID 19786334) is 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)no1.
What is the InChIKey of 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is FHJXCPARNFHMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)9-12-6/h1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
5-tert-butyl-1,2,4-oxadiazole-3-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 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 19786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).