2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetonitrile

• ChemBase ID: 226493
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC#N
• Canonical SMILES: N#CCOc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C13H11N3O2/c14-5-7-18-9-3-4-11-10(8-9)13(17)16-6-1-2-12(16)15-11/h3-4,8H,1-2,6-7H2
• InChIKey: ADSGVGIIJPHTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetonitrile
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetonitrile

Database IDs

• PubChem SID: 164282403
• PubChem CID: 71753658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58292603
• LogD (pH = 7.4): 0.60212976
• Log P: 0.60238045
• Molar Refractivity: 66.709 cm^3
• Polarizability: 24.01378 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds