3,5-dinitropyridine-2-carbonitrile

• ChemBase ID: 804318
• Molecular Formular: C6H2N4O4
• Molecular Mass: 194.10448
• Monoisotopic Mass: 194.00760456
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2N4O4/c7-2-5-6(10(13)14)1-4(3-8-5)9(11)12/h1,3H
• InChIKey: GYRHRSFWOQGHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridine-2-carbonitrile
• IUPAC Traditional name: 3,5-dinitropyridine-2-carbonitrile
• Synonyms: 3,5-DINITROPYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 82153-22-8

CALCULATED PROPERTIES

• Acid pKa: 17.165731
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.87748826
• LogD (pH = 7.4): 0.87748826
• Log P: 0.87748826
• Molar Refractivity: 41.8917 cm^3
• Polarizability: 15.330067 Å^3
• Polar Surface Area: 122.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%