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

C7H10N2NaO3+ — CID 169410143

IUPACsodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)no1.[Na+]
InChIInChI=1S/C7H10N2O3.Na/c1-7(2,3)6-8-4(5(10)11)9-12-6;/h1-3H3,(H,10,11);/q;+1
InChIKeyLPVKCLXWTCVTTH-UHFFFAOYSA-N
MW193.16 g/mol
LogP-1.93
Rot. Bonds1

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

sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 169410143) has the molecular formula C7H10N2NaO3+ and a molecular weight of 193.16 g/mol. Its IUPAC name is sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Namesodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID169410143
Molecular FormulaC7H10N2NaO3+
Molecular Weight193.16 g/mol
Exact Mass193.06
IUPAC Namesodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)no1.[Na+]
InChIInChI=1S/C7H10N2O3.Na/c1-7(2,3)6-8-4(5(10)11)9-12-6;/h1-3H3,(H,10,11);/q;+1
InChIKeyLPVKCLXWTCVTTH-UHFFFAOYSA-N
XLogP-1.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 19786334
potassium;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;hydride
CID 175462514
5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631791
5-(1-amino-1-cyclopropylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632024
propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
CID 146026804
5-(2-amino-1,1-difluoroethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 130600729
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112603813
5-tert-butyl-N-[(Z)-2-methylidenepent-3-enyl]-1,2,4-oxadiazole-3-carboxamide;ethene
CID 145061573
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
sodium;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;hydride
CID 175357428
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518

Frequently Asked Questions

What is the IUPAC name of sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid (CID 169410143) is sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)no1.[Na+].
What is the InChIKey of sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is LPVKCLXWTCVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3.Na/c1-7(2,3)6-8-4(5(10)11)9-12-6;/h1-3H3,(H,10,11);/q;+1.
What are the key properties of sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid?
sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of -1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 169410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).