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

• ChemBase ID: 245879
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(=O)oc(=O)[nH]c2c1c(ccc2)C
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)cccc2C
• InChI: InChI=1S/C9H7NO3/c1-5-3-2-4-6-7(5)8(11)13-9(12)10-6/h2-4H,1H3,(H,10,12)
• InChIKey: KJBDXWPWJNDBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 5-methyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database IDs

• MDL Number: MFCD00797331
• PubChem SID: 164301789
• PubChem CID: 10487522

CALCULATED PROPERTIES

• Acid pKa: 9.400131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9894776
• LogD (pH = 7.4): 1.9854257
• Log P: 1.9895296
• Molar Refractivity: 46.8675 cm^3
• Polarizability: 17.030523 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%