2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid

C14H16N2O3 — CID 63891488

IUPAC2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC(C)(C)Cc1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(19-16-11)9-6-4-5-7-10(9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyRNZTZZSISOMYBR-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.02
Rot. Bonds3

About 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 63891488) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID63891488
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC(C)(C)Cc1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(19-16-11)9-6-4-5-7-10(9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyRNZTZZSISOMYBR-UHFFFAOYSA-N
XLogP3.02
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62797202
2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62799486
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
methyl 2-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 172533254
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704768

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 63891488) is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CC(C)(C)Cc1noc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is RNZTZZSISOMYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(19-16-11)9-6-4-5-7-10(9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 63891488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).