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

• ChemBase ID: 203250
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n12c(=O)c3c(nc1CCC2)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1nc1CCCn1c2=O
• InChI: InChI=1S/C12H12N2O2/c1-16-9-5-2-4-8-11(9)13-10-6-3-7-14(10)12(8)15/h2,4-5H,3,6-7H2,1H3
• InChIKey: HSHKBYVDIBMYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 5-methoxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164259160
• PubChem CID: 12344019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0663913
• LogD (pH = 7.4): 1.0664475
• Log P: 1.0664482
• Molar Refractivity: 61.6451 cm^3
• Polarizability: 22.309368 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds