3-bromo-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285606
• Molecular Formular: C11H8BrN3O3
• Molecular Mass: 310.10352
• Monoisotopic Mass: 308.97490313
• SMILES: n12c(nc3c(c1=O)ccc([N+](=O)[O-])c3)C(CC2)Br
• Canonical SMILES: BrC1CCn2c1nc1cc(ccc1c2=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H8BrN3O3/c12-8-3-4-14-10(8)13-9-5-6(15(17)18)1-2-7(9)11(14)16/h1-2,5,8H,3-4H2
• InChIKey: LAFVCJZTMJCPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-bromo-6-nitro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-bromo-6-nitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602574
• PubChem SID: 180671137
• PubChem CID: 73994722

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7603202
• LogD (pH = 7.4): 1.7603308
• Log P: 1.7603309
• Molar Refractivity: 69.9897 cm^3
• Polarizability: 24.639374 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%