3-nitro-2-(3-nitropyridin-2-yl)pyridine

• ChemBase ID: 93027
• Molecular Formular: C10H6N4O4
• Molecular Mass: 246.17904
• Monoisotopic Mass: 246.03890469
• SMILES: n1cccc(c1c1c(cccn1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H6N4O4/c15-13(16)7-3-1-5-11-9(7)10-8(14(17)18)4-2-6-12-10/h1-6H
• InChIKey: PQSBMZFINXSHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2-(3-nitropyridin-2-yl)pyridine
• IUPAC Traditional name: 3-nitro-2-(3-nitropyridin-2-yl)pyridine
• Synonyms: 3,3'-Dinitro-2,2'-bipyridyl

Database IDs

• MDL Number: MFCD00137933
• PubChem SID: 162079725
• PubChem CID: 534140

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8367952
• LogD (pH = 7.4): 1.8367953
• Log P: 1.8367953
• Molar Refractivity: 60.7858 cm^3
• Polarizability: 23.300737 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant