6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

• ChemBase ID: 161524
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: N1CCCC2=C1C(=O)N(C2=O)Cc1ccccc1
• Canonical SMILES: O=C1C2=C(C(=O)N1Cc1ccccc1)CCCN2
• InChI: InChI=1S/C14H14N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2
• InChIKey: JJFNYKMZELJLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
• IUPAC Traditional name: 6-benzyl-1H,2H,3H,4H-pyrrolo[3,4-b]pyridine-5,7-dione
• Synonyms: 3,4-Dihydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione; 6-Benzyl-5,7-dioxo-hexahydropyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 1076198-93-0
• PubChem SID: 162255659
• PubChem CID: 29973243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9555583
• LogD (pH = 7.4): 0.95557415
• Log P: 0.95557433
• Molar Refractivity: 68.4867 cm^3
• Polarizability: 25.778374 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid