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

C11H7N3O4 — CID 13094302

IUPAC3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one
SMILESCC(=O)n1nc(-c2nc3ccccc3o2)oc1=O
InChIInChI=1S/C11H7N3O4/c1-6(15)14-11(16)18-10(13-14)9-12-7-4-2-3-5-8(7)17-9/h2-5H,1H3
InChIKeyJGOQCWNWVJDTCC-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.30
Rot. Bonds1

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

3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one (PubChem CID 13094302) has the molecular formula C11H7N3O4 and a molecular weight of 245.19 g/mol. Its IUPAC name is 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one
PubChem CID13094302
Molecular FormulaC11H7N3O4
Molecular Weight245.19 g/mol
Exact Mass245.04
IUPAC Name3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one
SMILESCC(=O)n1nc(-c2nc3ccccc3o2)oc1=O
InChIInChI=1S/C11H7N3O4/c1-6(15)14-11(16)18-10(13-14)9-12-7-4-2-3-5-8(7)17-9/h2-5H,1H3
InChIKeyJGOQCWNWVJDTCC-UHFFFAOYSA-N
XLogP1.30
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one (CID 13094302) is 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one is CC(=O)n1nc(-c2nc3ccccc3o2)oc1=O.
What is the InChIKey of 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one?
The InChIKey is JGOQCWNWVJDTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4/c1-6(15)14-11(16)18-10(13-14)9-12-7-4-2-3-5-8(7)17-9/h2-5H,1H3.
What are the key properties of 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one?
3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one has a molecular weight of 245.19 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(1,3-benzoxazol-2-yl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 13094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).