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

C12H13N3O2 — CID 576561

IUPAC4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one
SMILESCc1ccc(/N=N/c2c(C)[nH]oc2=O)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)13-14-11-9(3)15-17-12(11)16/h4-6,15H,1-3H3/b14-13+
InChIKeyXJIBJDFYGTYZQS-BUHFOSPRSA-N
MW231.25 g/mol
LogP3.31
Rot. Bonds2

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

4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one (PubChem CID 576561) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one
PubChem CID576561
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one
SMILESCc1ccc(/N=N/c2c(C)[nH]oc2=O)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)13-14-11-9(3)15-17-12(11)16/h4-6,15H,1-3H3/b14-13+
InChIKeyXJIBJDFYGTYZQS-BUHFOSPRSA-N
XLogP3.31
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.31
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 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one (CID 576561) is 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one is Cc1ccc(/N=N/c2c(C)[nH]oc2=O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one?
The InChIKey is XJIBJDFYGTYZQS-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)13-14-11-9(3)15-17-12(11)16/h4-6,15H,1-3H3/b14-13+.
What are the key properties of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one?
4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 576561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).