7-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 117162
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: o1c(=O)c2c([nH]c1=O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C9H7NO3/c1-5-2-3-6-7(4-5)10-9(12)13-8(6)11/h2-4H,1H3,(H,10,12)
• InChIKey: FTOHSJGKIFDLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 7-methyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 7-methyl-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 63480-11-5
• MDL Number: MFCD03426400
• PubChem SID: 162102011
• PubChem CID: 12425790

CALCULATED PROPERTIES

• Acid pKa: 9.396166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9894772
• LogD (pH = 7.4): 1.9853883
• Log P: 1.9895296
• Molar Refractivity: 46.8675 cm^3
• Polarizability: 17.029528 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.487

Product Information

• Purity: 95+%