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

C16H12N2O3 — CID 2480918

IUPAC2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1ccccc1-c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H12N2O3/c1-10-6-2-3-7-11(10)14-17-15(21-18-14)12-8-4-5-9-13(12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyDYLRHRSWMBGUMI-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.41
Rot. Bonds3

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

2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 2480918) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID2480918
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1ccccc1-c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H12N2O3/c1-10-6-2-3-7-11(10)14-17-15(21-18-14)12-8-4-5-9-13(12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyDYLRHRSWMBGUMI-UHFFFAOYSA-N
XLogP3.41
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3800118
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
N-ethyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3348278
2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 66976761
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-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23008204
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 798302
2-[3-(2-methylphenyl)-1,2-oxazol-5-yl]benzoic acid
CID 13125665

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 2480918) is 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is Cc1ccccc1-c1noc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is DYLRHRSWMBGUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-6-2-3-7-11(10)14-17-15(21-18-14)12-8-4-5-9-13(12)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 2480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).