9-methyl-1H,3H,4H,9H-pyrano[3,4-b]indole-1,3-dione

• ChemBase ID: 34886
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c12n(c3c(c1CC(=O)OC2=O)cccc3)C
• Canonical SMILES: O=C1OC(=O)c2c(C1)c1ccccc1n2C
• InChI: InChI=1S/C12H9NO3/c1-13-9-5-3-2-4-7(9)8-6-10(14)16-12(15)11(8)13/h2-5H,6H2,1H3
• InChIKey: SKOXVNIBOOHGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-1H,3H,4H,9H-pyrano[3,4-b]indole-1,3-dione
• IUPAC Traditional name: 9-methyl-4H-pyrano[3,4-b]indole-1,3-dione
• Synonyms: 9-Methyl-4,9-dihydropyrano[3,4-b]indole-1,3-dione

Database IDs

• MDL Number: MFCD03447200
• PubChem SID: 160998193
• PubChem CID: 5098202

CALCULATED PROPERTIES

• Acid pKa: 11.129711
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6451871
• LogD (pH = 7.4): 1.6451074
• Log P: 1.6451882
• Molar Refractivity: 57.2771 cm^3
• Polarizability: 22.901608 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false