O-[2-(2,6-dimethylphenyl)-2-oxo-1$l^{5},2$l^{5}-diazen-1-ylidene]-2,6-dimethylbenzen-1-one

• ChemBase ID: 91441
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: [N+](=[N+](\c1c(cccc1C)C)/[O-])(/c1c(cccc1C)C)\[O-]
• Canonical SMILES: Cc1cccc(c1/[N+](=[N+](/c1c(C)cccc1C)\[O-])/[O-])C
• InChI: InChI=1S/C16H18N2O2/c1-11-7-5-8-12(2)15(11)17(19)18(20)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
• InChIKey: MOIONWYNTORJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[2-(2,6-dimethylphenyl)-2-oxo-1$l^{5},2$l^{5}-diazen-1-ylidene]-2,6-dimethylbenzen-1-one
• IUPAC Traditional name: O-[2-(2,6-dimethylphenyl)-2-oxo-1$l^{5},2$l^{5}-diazen-1-ylidene]-2,6-dimethylbenzenone
• Synonyms: 2,2',6,6'-Tetramethylazobenzene-N,N'-dioxide

Database IDs

• CAS Number: 78301-05-0
• MDL Number: MFCD00043759
• PubChem SID: 162078140
• PubChem CID: 144857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.494807
• LogD (pH = 7.4): 3.494831
• Log P: 3.4948313
• Molar Refractivity: 82.036 cm^3
• Polarizability: 29.567436 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant