6-nitro-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 255340
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: [N+](=O)(c1cc2c3c([nH]c2cc1)CCCC3)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h5-7,13H,1-4H2
• InChIKey: IROFVXNXPDWNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-nitro-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-nitro-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• MDL Number: MFCD00225149
• PubChem SID: 164311250
• PubChem CID: 258747

CALCULATED PROPERTIES

• Acid pKa: 16.370558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.22834
• LogD (pH = 7.4): 3.22834
• Log P: 3.22834
• Molar Refractivity: 61.9829 cm^3
• Polarizability: 23.866882 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.807

Product Information

• Purity: 95%