7-methoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60150
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C1(=O)C(=O)c2c(N1)c(ccc2)OC
• Canonical SMILES: COc1cccc2c1NC(=O)C2=O
• InChI: InChI=1S/C9H7NO3/c1-13-6-4-2-3-5-7(6)10-9(12)8(5)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: URXIUXOJSICGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-methoxy-1H-indole-2,3-dione
• Synonyms: 7-Methoxy-1H-indole-2,3-dione; 7-Methoxyindoline-2,3-dione

Database IDs

• CAS Number: 84575-27-9
• MDL Number: MFCD00666831
• PubChem SID: 162025891
• PubChem CID: 4088910

CALCULATED PROPERTIES

• Acid pKa: 8.277561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4431843
• LogD (pH = 7.4): 1.3926672
• Log P: 1.4438723
• Molar Refractivity: 46.9382 cm^3
• Polarizability: 17.092432 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%