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

C13H9N3O3 — CID 136984590

IUPAC2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C13H9N3O3/c17-13(18)9-5-2-1-4-8(9)12-15-11(16-19-12)10-6-3-7-14-10/h1-7,14H,(H,17,18)
InChIKeyCVAMXTDMGUATQX-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.43
Rot. Bonds3

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

2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 136984590) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID136984590
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C13H9N3O3/c17-13(18)9-5-2-1-4-8(9)12-15-11(16-19-12)10-6-3-7-14-10/h1-7,14H,(H,17,18)
InChIKeyCVAMXTDMGUATQX-UHFFFAOYSA-N
XLogP2.43
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984619
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
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
5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
N-methyl-2-[2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 136984550
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136847715
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 66976761

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 136984590) is 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is CVAMXTDMGUATQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-13(18)9-5-2-1-4-8(9)12-15-11(16-19-12)10-6-3-7-14-10/h1-7,14H,(H,17,18).
What are the key properties of 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 255.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 136984590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).