3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one

C11H8F3N3O2 — CID 135421476

IUPAC3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one
SMILESCc1[nH]oc(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c1-6-9(10(18)19-17-6)16-15-8-5-3-2-4-7(8)11(12,13)14/h2-5,17H,1H3/b16-15+
InChIKeyVYBLHRQOKYMNSS-FOCLMDBBSA-N
MW271.20 g/mol
LogP3.71
Rot. Bonds2

About 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one

3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one (PubChem CID 135421476) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one
PubChem CID135421476
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one
SMILESCc1[nH]oc(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c1-6-9(10(18)19-17-6)16-15-8-5-3-2-4-7(8)11(12,13)14/h2-5,17H,1H3/b16-15+
InChIKeyVYBLHRQOKYMNSS-FOCLMDBBSA-N
XLogP3.71
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one (CID 135421476) is 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one is Cc1[nH]oc(=O)c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one?
The InChIKey is VYBLHRQOKYMNSS-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19-17-6)16-15-8-5-3-2-4-7(8)11(12,13)14/h2-5,17H,1H3/b16-15+.
What are the key properties of 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one?
3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one has a molecular weight of 271.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 135421476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).