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

• ChemBase ID: 182627
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H9BrN2O/c12-7-3-4-9-8(6-7)11(15)14-5-1-2-10(14)13-9/h3-4,6H,1-2,5H2
• InChIKey: UJZLOVUMOQAAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-bromo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164238537
• PubChem CID: 853507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9885901
• LogD (pH = 7.4): 1.992818
• Log P: 1.9928721
• Molar Refractivity: 62.8047 cm^3
• Polarizability: 22.634295 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