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

C11H11N3O3 — CID 112632052

IUPAC5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCNc2ccccc2)n1
InChIInChI=1S/C11H11N3O3/c15-11(16)10-13-9(17-14-10)6-7-12-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,15,16)
InChIKeyUKYMJFDISCEUDF-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.42
Rot. Bonds5

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

5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 112632052) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID112632052
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCNc2ccccc2)n1
InChIInChI=1S/C11H11N3O3/c15-11(16)10-13-9(17-14-10)6-7-12-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,15,16)
InChIKeyUKYMJFDISCEUDF-UHFFFAOYSA-N
XLogP1.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383194
5-(anilinomethyl)-1,2,4-oxadiazole-3-carboxamide
CID 102790051
5-[2-(propan-2-ylamino)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631921
N-[2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 63719422
N-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 60837266
N-[2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116740290
N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 116806613
N-[2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 79704099
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
N-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 60838055
N-[2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103594674
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 54924305

Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 112632052) is 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(CCNc2ccccc2)n1.
What is the InChIKey of 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is UKYMJFDISCEUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-11(16)10-13-9(17-14-10)6-7-12-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,15,16).
What are the key properties of 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilinoethyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 112632052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).