2-nitro-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole

• ChemBase ID: 255342
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: [N+](=O)(c1cc2c3c([nH]c2cc1)CCCCC3)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C13H14N2O2/c16-15(17)9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)14-13/h6-8,14H,1-5H2
• InChIKey: ZXUIDRXMXLBYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
• IUPAC Traditional name: 2-nitro-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
• Synonyms: 2-nitro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

Database IDs

• MDL Number: MFCD09971542
• PubChem SID: 164311252
• PubChem CID: 25658234

CALCULATED PROPERTIES

• Acid pKa: 16.370777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6729085
• LogD (pH = 7.4): 3.6729085
• Log P: 3.6729085
• Molar Refractivity: 66.5839 cm^3
• Polarizability: 25.70999 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.366

Product Information

• Purity: 95%