3-methyl-2H-1,4-benzoxazin-2-one

• ChemBase ID: 813529
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12oc(=O)c(nc1cccc2)C
• Canonical SMILES: O=c1oc2ccccc2nc1C
• InChI: InChI=1S/C9H7NO2/c1-6-9(11)12-8-5-3-2-4-7(8)10-6/h2-5H,1H3
• InChIKey: PEEMVDRTQBESEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: 3-methyl-1,4-benzoxazin-2-one
• Synonyms: 3-METHYL-2H-1,4-BENZOXAZIN-2-ONE

Database IDs

• CAS Number: 7653-60-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4151726
• LogD (pH = 7.4): 1.4151726
• Log P: 1.4151726
• Molar Refractivity: 45.224 cm^3
• Polarizability: 16.58029 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%