7-(prop-2-en-1-yloxy)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220101
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC=C
• Canonical SMILES: C=CCOc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C14H14N2O2/c1-2-8-18-10-5-6-12-11(9-10)14(17)16-7-3-4-13(16)15-12/h2,5-6,9H,1,3-4,7-8H2
• InChIKey: AYRLMTDTZVLCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276011
• PubChem CID: 17571953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7761495
• LogD (pH = 7.4): 1.7974198
• Log P: 1.7976981
• Molar Refractivity: 70.8078 cm^3
• Polarizability: 25.736074 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds