7-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219999
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C12H12N2O2/c1-16-8-4-5-10-9(7-8)12(15)14-6-2-3-11(14)13-10/h4-5,7H,2-3,6H2,1H3
• InChIKey: KICFYWQSRNQHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-methoxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164275909
• PubChem CID: 10443296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0433925
• LogD (pH = 7.4): 1.06615
• Log P: 1.0664482
• Molar Refractivity: 61.6451 cm^3
• Polarizability: 22.30659 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds