5,7-dinitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 184409
• Molecular Formular: C11H8N4O5
• Molecular Mass: 276.20502
• Monoisotopic Mass: 276.04946938
• SMILES: c12c(c([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2n(c1=O)CCC2
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1nc1CCCn1c2=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N4O5/c16-11-7-4-6(14(17)18)5-8(15(19)20)10(7)12-9-2-1-3-13(9)11/h4-5H,1-3H2
• InChIKey: PIYIRGGWVHVHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dinitro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 5,7-dinitro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240319
• PubChem CID: 1779224

CALCULATED PROPERTIES

• Acid pKa: 17.476336
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.104088
• LogD (pH = 7.4): 1.104088
• Log P: 1.104088
• Molar Refractivity: 69.8313 cm^3
• Polarizability: 23.7812 Å^3
• Polar Surface Area: 124.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds