1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxalin-4-one

• ChemBase ID: 113210
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N12C(C(=O)Nc3c1cccc3)CCC2
• Canonical SMILES: O=C1Nc2ccccc2N2C1CCC2
• InChI: InChI=1S/C11H12N2O/c14-11-10-6-3-7-13(10)9-5-2-1-4-8(9)12-11/h1-2,4-5,10H,3,6-7H2,(H,12,14)
• InChIKey: GWPNDQCLPKQEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxalin-4-one
• IUPAC Traditional name: 1H,2H,3H,3aH,5H-pyrrolo[1,2-a]quinoxalin-4-one
• Synonyms: 1,2,3,3a-Tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one

Database IDs

• MDL Number: MFCD01098256
• PubChem SID: 162097802
• PubChem CID: 3127917

CALCULATED PROPERTIES

• Acid pKa: 13.047945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6380829
• LogD (pH = 7.4): 1.6380819
• Log P: 1.6380829
• Molar Refractivity: 56.0768 cm^3
• Polarizability: 20.412315 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.285

Product Information

• Purity: 95+%