5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 188043
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: N12C(NC(=O)c3c2cccc3)c2c(C1=O)cccc2
• Canonical SMILES: O=C1NC2N(c3c1cccc3)C(=O)c1c2cccc1
• InChI: InChI=1S/C15H10N2O2/c18-14-11-7-3-4-8-12(11)17-13(16-14)9-5-1-2-6-10(9)15(17)19/h1-8,13H,(H,16,18)
• InChIKey: VLBOEFXWNLNKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 6H,6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164243953
• PubChem CID: 3595287

CALCULATED PROPERTIES

• Acid pKa: 10.526572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9090898
• LogD (pH = 7.4): 1.9088061
• Log P: 1.9090935
• Molar Refractivity: 70.0057 cm^3
• Polarizability: 26.145487 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds