5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione

C12H10N4O3 — CID 106402524

IUPAC5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCc1ncon1)C2=O
InChIInChI=1S/C12H10N4O3/c13-7-1-2-8-9(5-7)12(18)16(11(8)17)4-3-10-14-6-19-15-10/h1-2,5-6H,3-4,13H2
InChIKeyUWWWBRVGPNZIIQ-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.49
Rot. Bonds3

About 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione

5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 106402524) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID106402524
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCc1ncon1)C2=O
InChIInChI=1S/C12H10N4O3/c13-7-1-2-8-9(5-7)12(18)16(11(8)17)4-3-10-14-6-19-15-10/h1-2,5-6H,3-4,13H2
InChIKeyUWWWBRVGPNZIIQ-UHFFFAOYSA-N
XLogP0.49
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione (CID 106402524) is 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N(CCc1ncon1)C2=O.
What is the InChIKey of 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is UWWWBRVGPNZIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-7-1-2-8-9(5-7)12(18)16(11(8)17)4-3-10-14-6-19-15-10/h1-2,5-6H,3-4,13H2.
What are the key properties of 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione?
5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 258.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 106402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).