7-nitro-1H-indole-3-carbonitrile

• ChemBase ID: 803982
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: c1c(c2cccc(c2[nH]1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H5N3O2/c10-4-6-5-11-9-7(6)2-1-3-8(9)12(13)14/h1-3,5,11H
• InChIKey: FKXLWNFFDVCTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 7-nitro-1H-indole-3-carbonitrile
• Synonyms: 7-NITRO-1H-INDOLE-3-CARBONITRILE

Database IDs

• CAS Number: 165669-10-3

CALCULATED PROPERTIES

• Acid pKa: 12.123121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8680881
• LogD (pH = 7.4): 1.8680803
• Log P: 1.8680882
• Molar Refractivity: 49.1866 cm^3
• Polarizability: 19.237032 Å^3
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%