3-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 184714
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n12c(nc3c(c1=O)cccc3)C(CC2)Cl
• Canonical SMILES: ClC1CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C11H9ClN2O/c12-8-5-6-14-10(8)13-9-4-2-1-3-7(9)11(14)15/h1-4,8H,5-6H2
• InChIKey: CGUCKVVMNRSFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-chloro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240624
• PubChem CID: 3731544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6343604
• LogD (pH = 7.4): 1.6348453
• Log P: 1.6348515
• Molar Refractivity: 59.6815 cm^3
• Polarizability: 21.631676 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds