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

C10H8N2O3 — CID 22110111

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESCc1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyKXXLPIJOPGBFTA-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.74
Rot. Bonds2

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

4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid (PubChem CID 22110111) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
PubChem CID22110111
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESCc1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyKXXLPIJOPGBFTA-UHFFFAOYSA-N
XLogP1.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid (CID 22110111) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid is Cc1noc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The InChIKey is KXXLPIJOPGBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-11-9(15-12-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid?
4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid is sourced from PubChem (CID 22110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).