2,6-bis(oxiran-2-ylmethyl)-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

• ChemBase ID: 74045
• Molecular Formular: C16H12N2O6
• Molecular Mass: 328.27628
• Monoisotopic Mass: 328.06953611
• SMILES: O=c1n(c(=O)c2cc3c(cc12)c(=O)n(c3=O)CC1CO1)CC1CO1
• Canonical SMILES: O=c1c2cc3c(cc2c(=O)n1CC1OC1)c(=O)n(c3=O)CC1OC1
• InChI: InChI=1S/C16H12N2O6/c19-13-9-1-10-12(16(22)18(14(10)20)4-8-6-24-8)2-11(9)15(21)17(13)3-7-5-23-7/h1-2,7-8H,3-6H2
• InChIKey: DCFMPVOLRQDQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(oxiran-2-ylmethyl)-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• IUPAC Traditional name: 2,6-bis(oxiran-2-ylmethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• Synonyms: 2,6-Di(oxiran-2-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetraone

Database IDs

• CAS Number: 23328-66-7
• MDL Number: MFCD00386662
• PubChem SID: 162038964
• PubChem CID: 2736321

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.45651436
• LogD (pH = 7.4): -0.45651436
• Log P: -0.45651436
• Molar Refractivity: 79.8544 cm^3
• Polarizability: 29.175798 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful