4-amino-1H,2H,3H,6H,7H,8H,9H-pyrrolo[3,4-c]quinoline-1,3-dione

• ChemBase ID: 189396
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c12C(=O)NC(=O)c1c1c(nc2N)CCCC1
• Canonical SMILES: O=C1NC(=O)c2c1c1CCCCc1nc2N
• InChI: InChI=1S/C11H11N3O2/c12-9-8-7(10(15)14-11(8)16)5-3-1-2-4-6(5)13-9/h1-4H2,(H2,12,13)(H,14,15,16)
• InChIKey: NJDFRZNEOIGSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H,2H,3H,6H,7H,8H,9H-pyrrolo[3,4-c]quinoline-1,3-dione
• IUPAC Traditional name: 4-amino-2H,6H,7H,8H,9H-pyrrolo[3,4-c]quinoline-1,3-dione

Database IDs

• PubChem SID: 164245306
• PubChem CID: 612492

CALCULATED PROPERTIES

• Acid pKa: 7.967538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1523037
• LogD (pH = 7.4): 1.1124855
• Log P: 1.2174524
• Molar Refractivity: 59.2302 cm^3
• Polarizability: 20.931849 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds