2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid

C13H9N3O3 — CID 63948422

IUPAC2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C13H9N3O3/c17-11(18)7-10-15-13(16-19-10)12-9-4-2-1-3-8(9)5-6-14-12/h1-6H,7H2,(H,17,18)
InChIKeyAJZOBPRUZLXGFB-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.91
Rot. Bonds3

About 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid

2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid (PubChem CID 63948422) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
PubChem CID63948422
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C13H9N3O3/c17-11(18)7-10-15-13(16-19-10)12-9-4-2-1-3-8(9)5-6-14-12/h1-6H,7H2,(H,17,18)
InChIKeyAJZOBPRUZLXGFB-UHFFFAOYSA-N
XLogP1.91
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid?
The IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid (CID 63948422) is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid is O=C(O)Cc1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid?
The InChIKey is AJZOBPRUZLXGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-11(18)7-10-15-13(16-19-10)12-9-4-2-1-3-8(9)5-6-14-12/h1-6H,7H2,(H,17,18).
What are the key properties of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid?
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid has a molecular weight of 255.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid is sourced from PubChem (CID 63948422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).