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

C14H8N4O3 — CID 44545185

IUPAC5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3noc(-c4cccnc4)n3)ccc2o1
InChIInChI=1S/C14H8N4O3/c19-14-16-10-6-8(3-4-11(10)20-14)12-17-13(21-18-12)9-2-1-5-15-7-9/h1-7H,(H,16,19)
InChIKeyVMXBVMWRUSVYDV-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.23
Rot. Bonds2

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

5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 44545185) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one
PubChem CID44545185
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3noc(-c4cccnc4)n3)ccc2o1
InChIInChI=1S/C14H8N4O3/c19-14-16-10-6-8(3-4-11(10)20-14)12-17-13(21-18-12)9-2-1-5-15-7-9/h1-7H,(H,16,19)
InChIKeyVMXBVMWRUSVYDV-UHFFFAOYSA-N
XLogP2.23
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one (CID 44545185) is 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3noc(-c4cccnc4)n3)ccc2o1.
What is the InChIKey of 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VMXBVMWRUSVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c19-14-16-10-6-8(3-4-11(10)20-14)12-17-13(21-18-12)9-2-1-5-15-7-9/h1-7H,(H,16,19).
What are the key properties of 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one?
5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 280.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 44545185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).