7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219168
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H16N2O2/c1-10(2)9-19-11-5-6-13-12(8-11)15(18)17-7-3-4-14(17)16-13/h5-6,8H,1,3-4,7,9H2,2H3
• InChIKey: DQGQVPYGDSIYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164275078
• PubChem CID: 16409085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0195656
• LogD (pH = 7.4): 2.0407817
• Log P: 2.0410593
• Molar Refractivity: 75.0898 cm^3
• Polarizability: 27.575348 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds