4-diazenyl-2H-1,2-oxazol-5-one

C3H3N3O2 — CID 154208588

IUPAC4-diazenyl-2H-1,2-oxazol-5-one
SMILES[H]/N=N/c1c[nH]oc1=O
InChIInChI=1S/C3H3N3O2/c4-6-2-1-5-8-3(2)7/h1,4-5H/b6-4+
InChIKeyUYKXLXBFJUHRRK-GQCTYLIASA-N
MW113.08 g/mol
LogP0.63
Rot. Bonds1

About 4-diazenyl-2H-1,2-oxazol-5-one

4-diazenyl-2H-1,2-oxazol-5-one (PubChem CID 154208588) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 4-diazenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-diazenyl-2H-1,2-oxazol-5-one
PubChem CID154208588
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name4-diazenyl-2H-1,2-oxazol-5-one
SMILES[H]/N=N/c1c[nH]oc1=O
InChIInChI=1S/C3H3N3O2/c4-6-2-1-5-8-3(2)7/h1,4-5H/b6-4+
InChIKeyUYKXLXBFJUHRRK-GQCTYLIASA-N
XLogP0.63
TPSA82.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazenyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-diazenyl-2H-1,2-oxazol-5-one (CID 154208588) is 4-diazenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-diazenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-diazenyl-2H-1,2-oxazol-5-one is [H]/N=N/c1c[nH]oc1=O.
What is the InChIKey of 4-diazenyl-2H-1,2-oxazol-5-one?
The InChIKey is UYKXLXBFJUHRRK-GQCTYLIASA-N. The full InChI is InChI=1S/C3H3N3O2/c4-6-2-1-5-8-3(2)7/h1,4-5H/b6-4+.
What are the key properties of 4-diazenyl-2H-1,2-oxazol-5-one?
4-diazenyl-2H-1,2-oxazol-5-one has a molecular weight of 113.08 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 154208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).