4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid

C13H14N2O3 — CID 25219299

IUPAC4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCC(C)(C)c1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyMBIYSPGKWLJPCI-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.73
Rot. Bonds2

About 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid

4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 25219299) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID25219299
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCC(C)(C)c1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyMBIYSPGKWLJPCI-UHFFFAOYSA-N
XLogP2.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenol
CID 135981395
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71883583
4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 103022311
N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71936259
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 19786334
(2S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-2-ethoxypropanamide
CID 95154294
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932
N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56583040
sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 169410143

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 25219299) is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC(C)(C)c1nc(-c2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is MBIYSPGKWLJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 25219299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).