4-nitro-9H-carbazole

• ChemBase ID: 798714
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1ccc2c(c1)[nH]c1cccc(c21)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C12H8N2O2/c15-14(16)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13H
• InChIKey: MQVWPHWBMNOCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-9H-carbazole
• IUPAC Traditional name: 4-nitro-9H-carbazole
• Synonyms: 4-nitro-9h-carbazole

Database IDs

• CAS Number: 57905-76-7

CALCULATED PROPERTIES

• Acid pKa: 12.443398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0308697
• LogD (pH = 7.4): 3.0308664
• Log P: 3.03087
• Molar Refractivity: 59.7927 cm^3
• Polarizability: 24.944132 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%