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

C11H11N3O2 — CID 541867

IUPAC3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
SMILESCc1ccccc1/N=N/c1c(C)[nH]oc1=O
InChIInChI=1S/C11H11N3O2/c1-7-5-3-4-6-9(7)12-13-10-8(2)14-16-11(10)15/h3-6,14H,1-2H3/b13-12+
InChIKeyPGLOEJBJNVJAMK-OUKQBFOZSA-N
MW217.23 g/mol
LogP3.00
Rot. Bonds2

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

3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one (PubChem CID 541867) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
PubChem CID541867
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
SMILESCc1ccccc1/N=N/c1c(C)[nH]oc1=O
InChIInChI=1S/C11H11N3O2/c1-7-5-3-4-6-9(7)12-13-10-8(2)14-16-11(10)15/h3-6,14H,1-2H3/b13-12+
InChIKeyPGLOEJBJNVJAMK-OUKQBFOZSA-N
XLogP3.00
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.00
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-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one (CID 541867) is 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one is Cc1ccccc1/N=N/c1c(C)[nH]oc1=O.
What is the InChIKey of 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The InChIKey is PGLOEJBJNVJAMK-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-5-3-4-6-9(7)12-13-10-8(2)14-16-11(10)15/h3-6,14H,1-2H3/b13-12+.
What are the key properties of 3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
3-methyl-4-[(2-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one has a molecular weight of 217.23 g/mol, XLogP of 3.00, 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-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 541867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).