3-nitro-9H-carbazole

• ChemBase ID: 175205
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c12c3c([nH]c1cccc2)ccc(c3)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H8N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-7,13H
• InChIKey: ZYNHZTIMNJKVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-9H-carbazole
• IUPAC Traditional name: 3-nitro-9H-carbazole
• Synonyms: 3-Nitro-9H-carbazole; INF 51; NSC 67708; 3-Nitrocarbazole

Database IDs

• CAS Number: 3077-85-8
• PubChem SID: 164231115
• PubChem CID: 76503

CALCULATED PROPERTIES

• Acid pKa: 14.195927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.03087
• LogD (pH = 7.4): 3.0308697
• Log P: 3.03087
• Molar Refractivity: 60.7969 cm^3
• Polarizability: 24.933832 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493750

3-Nitrocarbazole is a nitrated polycyclic aromatic hydrocarbon (PAH) with mutagenic activity.

REFERENCES

• Andre, V. et al.: Mut. Res. Gen. Toxicol. Environ. Mutagen., 389, 247 (1997)
• Holloway, T.C. et al.: Mutagensis, 8, 321 (1997)