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

• ChemBase ID: 181613
• Molecular Formular: C11H8Br2N2O
• Molecular Mass: 344.00202
• Monoisotopic Mass: 341.90033689
• SMILES: n12c(nc3c(c1=O)cccc3)C(CC2)(Br)Br
• Canonical SMILES: O=c1c2ccccc2nc2n1CCC2(Br)Br
• InChI: InChI=1S/C11H8Br2N2O/c12-11(13)5-6-15-9(16)7-3-1-2-4-8(7)14-10(11)15/h1-4H,5-6H2
• InChIKey: ZBUCEBWKZJHARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237523
• PubChem CID: 927737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.308126
• LogD (pH = 7.4): 2.3082297
• Log P: 2.3082309
• Molar Refractivity: 70.4677 cm^3
• Polarizability: 25.537727 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