1,6-dinitro-9H-carbazole

• ChemBase ID: 798710
• Molecular Formular: C12H7N3O4
• Molecular Mass: 257.20168
• Monoisotopic Mass: 257.04365572
• SMILES: c1c(cc2c(c1)[nH]c1c(cccc21)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C12H7N3O4/c16-14(17)7-4-5-10-9(6-7)8-2-1-3-11(15(18)19)12(8)13-10/h1-6,13H
• InChIKey: MEFATMTVUAOEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dinitro-9H-carbazole
• IUPAC Traditional name: 1,6-dinitro-9H-carbazole
• Synonyms: 1,6-dinitrocarbazole

Database IDs

• CAS Number: 3062-57-5

CALCULATED PROPERTIES

• Acid pKa: 12.502142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.970854
• LogD (pH = 7.4): 2.970851
• Log P: 2.970854
• Molar Refractivity: 66.1132 cm^3
• Polarizability: 26.757448 Å^3
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%