5-nitro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 261241
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: [N+](=O)(c1cc2oc3c(c2cc1)cccc3)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)oc1c2cccc1
• InChI: InChI=1S/C12H7NO3/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H
• InChIKey: UVFAHDAUVZRVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 3-nitrodibenzofuran
• Synonyms: 5-nitro-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene

Database IDs

• MDL Number: MFCD00092337
• PubChem SID: 164317151
• PubChem CID: 72897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0912313
• LogD (pH = 7.4): 3.0912313
• Log P: 3.0912313
• Molar Refractivity: 58.5515 cm^3
• Polarizability: 24.097746 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.829

Product Information

• Purity: 95%