1-(2,1,3-benzoxadiazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 121211
• Molecular Formular: C10H5N3O3
• Molecular Mass: 215.165
• Monoisotopic Mass: 215.03309104
• SMILES: N1(c2c3c(non3)ccc2)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc2c1non2
• InChI: InChI=1S/C10H5N3O3/c14-8-4-5-9(15)13(8)7-3-1-2-6-10(7)12-16-11-6/h1-5H
• InChIKey: FRURTJCPHXUZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-yl)pyrrole-2,5-dione
• Synonyms: 1-(benzo[c][1,2,5]oxadiazol-4-yl)-1H-pyrrole-2,5-dione

Database IDs

• PubChem SID: 162215564
• PubChem CID: 60177209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5957537
• LogD (pH = 7.4): 0.59575427
• Log P: 0.59575427
• Molar Refractivity: 54.1025 cm^3
• Polarizability: 20.682074 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true