5-nitro-1H-indole-3-carbonitrile

• ChemBase ID: 294399
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: N#Cc1c[nH]c2c1cc([N+](=O)[O-])cc2
• Canonical SMILES: N#Cc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5N3O2/c10-4-6-5-11-9-2-1-7(12(13)14)3-8(6)9/h1-3,5,11H
• InChIKey: AKLPDARNWZLNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 5-nitro-1H-indole-3-carbonitrile
• Synonyms: 5-Nitro-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 7147-14-0
• MDL Number: MFCD02090219
• PubChem SID: 180679930
• PubChem CID: 247543

CALCULATED PROPERTIES

• Acid pKa: 12.958848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8680881
• LogD (pH = 7.4): 1.868087
• Log P: 1.8680882
• Molar Refractivity: 49.1866 cm^3
• Polarizability: 19.229822 Å^3
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%