1H,5H-pyrrolo[1,2-a]quinazoline-1,5-dione

• ChemBase ID: 72313
• Molecular Formular: C11H6N2O2
• Molecular Mass: 198.17754
• Monoisotopic Mass: 198.04292744
• SMILES: c1ccc2c(c1)c(=O)nc1n2C(=O)C=C1
• Canonical SMILES: O=c1nc2C=CC(=O)n2c2c1cccc2
• InChI: InChI=1S/C11H6N2O2/c14-10-6-5-9-12-11(15)7-3-1-2-4-8(7)13(9)10/h1-6H
• InChIKey: TXTZWJRQSHRKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,5H-pyrrolo[1,2-a]quinazoline-1,5-dione
• IUPAC Traditional name: pyrrolo[1,2-a]quinazoline-1,5-dione
• Synonyms: Pyrrolo[1,2-a]quinazoline-1,5-dione

Database IDs

• PubChem SID: 162104111
• PubChem CID: 71299979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6758267
• LogD (pH = 7.4): 0.6758267
• Log P: 0.6758267
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 19.819033 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT