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

• ChemBase ID: 271149
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c12c([nH]c(=O)c1=O)c(cc1c2[nH]nc1)C
• Canonical SMILES: Cc1cc2cn[nH]c2c2c1[nH]c(=O)c2=O
• InChI: InChI=1S/C10H7N3O2/c1-4-2-5-3-11-13-8(5)6-7(4)12-10(15)9(6)14/h2-3H,1H3,(H,11,13)(H,12,14,15)
• InChIKey: UNJOVLULWROYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione
• IUPAC Traditional name: 5-methyl-1H,6H-pyrrolo[2,3-g]indazole-7,8-dione
• Synonyms: 5-methyl-1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione

Database IDs

• MDL Number: MFCD17977090
• PubChem SID: 164327059
• PubChem CID: 46855582

CALCULATED PROPERTIES

• Acid pKa: 8.869308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4378449
• LogD (pH = 7.4): 1.4242656
• Log P: 1.4380268
• Molar Refractivity: 55.5313 cm^3
• Polarizability: 20.614288 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%