ethyl 9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-1-carboxylate

• ChemBase ID: 185389
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n12c(=O)c3c(nc1CCC2C(=O)OCC)cccc3
• Canonical SMILES: CCOC(=O)C1CCc2n1c(=O)c1c(n2)cccc1
• InChI: InChI=1S/C14H14N2O3/c1-2-19-14(18)11-7-8-12-15-10-6-4-3-5-9(10)13(17)16(11)12/h3-6,11H,2,7-8H2,1H3
• InChIKey: JFMRKAAYWJBOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-1-carboxylate
• IUPAC Traditional name: ethyl 9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-1-carboxylate

Database IDs

• PubChem SID: 164241299
• PubChem CID: 2868572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4155185
• LogD (pH = 7.4): 1.4167454
• Log P: 1.4167612
• Molar Refractivity: 70.5295 cm^3
• Polarizability: 26.099697 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds