5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

C9H6ClN3O3 — CID 107051145

IUPAC5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNc1c(Cl)cccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C9H6ClN3O3/c10-5-3-1-2-4(6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,11H2,(H,14,15)
InChIKeyXGWRTLRRIVTYEA-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.67
Rot. Bonds2

About 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 107051145) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID107051145
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNc1c(Cl)cccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C9H6ClN3O3/c10-5-3-1-2-4(6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,11H2,(H,14,15)
InChIKeyXGWRTLRRIVTYEA-UHFFFAOYSA-N
XLogP1.67
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 53418234
5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 126666922
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854
5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 107983761
ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232
2-chloro-6-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051015
2-chloro-6-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051211
2-chloro-6-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 107050642
5-(5-chlorofuran-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 106689515
5-(3-amino-2-pyridinyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104743093
5-(4-methylthiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 79807517
5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382903

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 107051145) is 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid is Nc1c(Cl)cccc1-c1nc(C(=O)O)no1.
What is the InChIKey of 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is XGWRTLRRIVTYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c10-5-3-1-2-4(6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,11H2,(H,14,15).
What are the key properties of 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 239.62 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 107051145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).