6,8-dimethyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 35852
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12c(=O)oc(=O)[nH]c1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C10H9NO3/c1-5-3-6(2)8-7(4-5)9(12)14-10(13)11-8/h3-4H,1-2H3,(H,11,13)
• InChIKey: ADHBZSJTJJYPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6,8-dimethyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6,8-Dimethyl-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 56934-87-3
• MDL Number: MFCD03839912
• PubChem SID: 160999159
• PubChem CID: 12264821

CALCULATED PROPERTIES

• Acid pKa: 9.526864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5029123
• LogD (pH = 7.4): 2.4998817
• Log P: 2.502951
• Molar Refractivity: 51.9087 cm^3
• Polarizability: 18.78453 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false