2-chloro-5H,11H-isoindolo[2,1-a]quinazolin-5-one

• ChemBase ID: 181223
• Molecular Formular: C15H9ClN2O
• Molecular Mass: 268.69776
• Monoisotopic Mass: 268.0403406
• SMILES: c12n(c3c(c(=O)n1)ccc(c3)Cl)Cc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1)n1Cc3c(c1nc2=O)cccc3
• InChI: InChI=1S/C15H9ClN2O/c16-10-5-6-12-13(7-10)18-8-9-3-1-2-4-11(9)14(18)17-15(12)19/h1-7H,8H2
• InChIKey: UCJKPXSMQJFGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,11H-isoindolo[2,1-a]quinazolin-5-one
• IUPAC Traditional name: 2-chloro-11H-isoindolo[2,1-a]quinazolin-5-one

Database IDs

• PubChem SID: 164237133
• PubChem CID: 775327

CALCULATED PROPERTIES

• Acid pKa: 13.898857
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.872097
• LogD (pH = 7.4): 2.872097
• Log P: 2.872097
• Molar Refractivity: 75.2212 cm^3
• Polarizability: 27.750423 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds