5-methyl-2-nitro-7-oxa-8-mercurabicyclo[4.2.0]octa-1(6),2,4-triene

• ChemBase ID: 128624
• Molecular Formular: C7H5HgNO3
• Molecular Mass: 351.7095
• Monoisotopic Mass: 352.99758603
• SMILES: Cc1ccc(c2[Hg]Oc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[Hg]O2)C
• InChI: InChI=1S/C7H6NO3.Hg/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-3,9H,1H3;/q;+1/p-1
• InChIKey: UEHLXXJAWYWUGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitro-7-oxa-8-mercurabicyclo[4.2.0]octa-1(6),2,4-triene
• IUPAC Traditional name: nitromersol
• Synonyms: Metaphen; 6-Methyl-3-nitrobenzoxamercurete; 4-Nitro-5-hydroxymercuriorthocresol; Nitromersol

Database IDs

• CAS Number: 133-58-4
• PubChem SID: 162222931
• PubChem CID: 16682935
• Chemspider ID: 16739372
• Unique Ingredient Identifier: RU6242GP15
• Wikipedia Title: Nitromersol

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1498
• LogD (pH = 7.4): 1.1498
• Log P: 1.1498
• Molar Refractivity: 38.6067 cm^3
• Polarizability: 21.531958 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true