5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one

C15H9N3O3 — CID 161188406

IUPAC5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(-c3nc(-c4cccnc4)no3)ccc2O1
InChIInChI=1S/C15H9N3O3/c19-13-7-11-6-9(3-4-12(11)20-13)15-17-14(18-21-15)10-2-1-5-16-8-10/h1-6,8H,7H2
InChIKeyUTJVGUQVXLXOHQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.26
Rot. Bonds2

About 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one

5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one (PubChem CID 161188406) has the molecular formula C15H9N3O3 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one
PubChem CID161188406
Molecular FormulaC15H9N3O3
Molecular Weight279.25 g/mol
Exact Mass279.06
IUPAC Name5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(-c3nc(-c4cccnc4)no3)ccc2O1
InChIInChI=1S/C15H9N3O3/c19-13-7-11-6-9(3-4-12(11)20-13)15-17-14(18-21-15)10-2-1-5-16-8-10/h1-6,8H,7H2
InChIKeyUTJVGUQVXLXOHQ-UHFFFAOYSA-N
XLogP2.26
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
CID 170027727
6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-benzoxazole
CID 44545184
2-amino-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 54924255
5-(5-bromo-3-pyridinyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 59758751
3-(4-methylphenyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527948
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 67026095
5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 44545185
[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]methanamine
CID 114324869
5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 68740998
5-(3-piperazin-1-ylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole;dihydrochloride
CID 67345132
5-imidazo[1,5-a]pyridin-6-yl-3-pyridin-3-yl-1,2,4-oxadiazole
CID 44544868
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126

Frequently Asked Questions

What is the IUPAC name of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one?
The IUPAC name of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one (CID 161188406) is 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one is O=C1Cc2cc(-c3nc(-c4cccnc4)no3)ccc2O1.
What is the InChIKey of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one?
The InChIKey is UTJVGUQVXLXOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3/c19-13-7-11-6-9(3-4-12(11)20-13)15-17-14(18-21-15)10-2-1-5-16-8-10/h1-6,8H,7H2.
What are the key properties of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one?
5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one has a molecular weight of 279.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 161188406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).