3-amino-4-benzyl-1,2,4-oxadiazol-5-one

C9H9N3O2 — CID 11819868

IUPAC3-amino-4-benzyl-1,2,4-oxadiazol-5-one
SMILESNc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyINGXGQDQJRFVBB-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.47
Rot. Bonds2

About 3-amino-4-benzyl-1,2,4-oxadiazol-5-one

3-amino-4-benzyl-1,2,4-oxadiazol-5-one (PubChem CID 11819868) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-amino-4-benzyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-amino-4-benzyl-1,2,4-oxadiazol-5-one
PubChem CID11819868
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-amino-4-benzyl-1,2,4-oxadiazol-5-one
SMILESNc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyINGXGQDQJRFVBB-UHFFFAOYSA-N
XLogP0.47
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one (CID 11819868) is 3-amino-4-benzyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one is Nc1noc(=O)n1Cc1ccccc1.
What is the InChIKey of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The InChIKey is INGXGQDQJRFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11).
What are the key properties of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
3-amino-4-benzyl-1,2,4-oxadiazol-5-one has a molecular weight of 191.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 11819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).