2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 127061
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: ON1c2ccc(OC)cc2OC(O)C1=O
• Canonical SMILES: COc1ccc2c(c1)OC(C(=O)N2O)O
• InChI: InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3
• InChIKey: GDNZNIJPBQATCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: dimboa
• Synonyms: DIMBOA

Database IDs

• PubChem SID: 162221384
• PubChem CID: 2358
• Chemspider ID: 2268
• Wikipedia Title: DIMBOA

CALCULATED PROPERTIES

• Acid pKa: 7.8477798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.056526095
• LogD (pH = 7.4): -0.18644927
• Log P: -0.054588735
• Molar Refractivity: 48.4705 cm^3
• Polarizability: 19.060913 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true