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

• ChemBase ID: 220293
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC/C=C/C
• Canonical SMILES: C/C=C/COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H16N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h2-3,6-7,10H,4-5,8-9H2,1H3/b3-2+
• InChIKey: AQOXEBBSSHLDOT-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276203
• PubChem CID: 17572116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1627865
• LogD (pH = 7.4): 2.1840549
• Log P: 2.184333
• Molar Refractivity: 76.4813 cm^3
• Polarizability: 27.57536 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