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

C14H16N2O3 — CID 54595268

IUPAC4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(16-19-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyKSEHZKAQRMOVSU-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.02
Rot. Bonds3

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

4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 54595268) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID54595268
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(16-19-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyKSEHZKAQRMOVSU-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

4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 103022311
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride
CID 120814767
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
CID 119346450
4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56751844
2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
CID 154766177
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
1-amino-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002973
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 54595268) is 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is KSEHZKAQRMOVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(16-19-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-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 4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 54595268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).