7-hydroxy-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 221641
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(=O)n2c(nc3c1c(c(cc3)O)CC=C)CCC2
• Canonical SMILES: C=CCc1c(O)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C14H14N2O2/c1-2-4-9-11(17)7-6-10-13(9)14(18)16-8-3-5-12(16)15-10/h2,6-7,17H,1,3-5,8H2
• InChIKey: FRWMGNRIRPPTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-hydroxy-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164277551
• PubChem CID: 28934736

CALCULATED PROPERTIES

• Acid pKa: 8.458682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0070374
• LogD (pH = 7.4): 1.9830657
• Log P: 2.019125
• Molar Refractivity: 71.4501 cm^3
• Polarizability: 25.662786 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds