7-chloro-10H,12H-isoindolo[1,2-b]quinazolin-10-one

• ChemBase ID: 202926
• Molecular Formular: C15H9ClN2O
• Molecular Mass: 268.69776
• Monoisotopic Mass: 268.0403406
• SMILES: n12c(nc3c(c1=O)ccc(c3)Cl)c1c(C2)cccc1
• Canonical SMILES: Clc1ccc2c(c1)nc1n(c2=O)Cc2c1cccc2
• InChI: InChI=1S/C15H9ClN2O/c16-10-5-6-12-13(7-10)17-14-11-4-2-1-3-9(11)8-18(14)15(12)19/h1-7H,8H2
• InChIKey: XYXYVSJBCRRNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-10H,12H-isoindolo[1,2-b]quinazolin-10-one
• IUPAC Traditional name: 7-chloro-12H-isoindolo[1,2-b]quinazolin-10-one

Database IDs

• PubChem SID: 164258836
• PubChem CID: 21203502

CALCULATED PROPERTIES

• Acid pKa: 14.519319
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2064803
• LogD (pH = 7.4): 3.2065618
• Log P: 3.206563
• Molar Refractivity: 76.3165 cm^3
• Polarizability: 27.543577 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