1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione

• ChemBase ID: 291911
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: [nH]1ncc2ccc3c(c12)c(=O)c(=O)[nH]3
• Canonical SMILES: O=c1[nH]c2c(c1=O)c1[nH]ncc1cc2
• InChI: InChI=1S/C9H5N3O2/c13-8-6-5(11-9(8)14)2-1-4-3-10-12-7(4)6/h1-3H,(H,10,12)(H,11,13,14)
• InChIKey: WRCYJWHCGDSZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione
• IUPAC Traditional name: 1H,6H-pyrrolo[2,3-g]indazole-7,8-dione
• Synonyms: Pyrrolo[2,3-g]indazole-7,8(1H,6H)-dione

Database IDs

• CAS Number: 73907-94-5
• PubChem SID: 180677442
• PubChem CID: 5384618

CALCULATED PROPERTIES

• Acid pKa: 8.866604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92442447
• LogD (pH = 7.4): 0.9107597
• Log P: 0.9246054
• Molar Refractivity: 50.4901 cm^3
• Polarizability: 18.85396 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%