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

• ChemBase ID: 183738
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: n12c(=O)c3c(nc1CCC2)ccc([N+](=O)[O-])c3
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H9N3O3/c15-11-8-6-7(14(16)17)3-4-9(8)12-10-2-1-5-13(10)11/h3-4,6H,1-2,5H2
• InChIKey: MGBUVOJNPYIVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239648
• PubChem CID: 928447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1639926
• LogD (pH = 7.4): 1.1641023
• Log P: 1.1641037
• Molar Refractivity: 62.5066 cm^3
• Polarizability: 21.72949 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds