2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 96076
• Molecular Formular: C13H4ClF3N4O4
• Molecular Mass: 372.6434696
• Monoisotopic Mass: 371.98731697
• SMILES: [N+](=O)(c1c(nc(c(c1C(F)(F)F)C#N)Cl)c1cccc(c1)[N+](=O)[O-])[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)[N+](=O)[O-])c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H4ClF3N4O4/c14-12-8(5-18)9(13(15,16)17)11(21(24)25)10(19-12)6-2-1-3-7(4-6)20(22)23/h1-4H
• InChIKey: HCXMMQZOZMCGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00124951
• PubChem SID: 162082725
• PubChem CID: 2780930

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2267838
• LogD (pH = 7.4): 4.2267838
• Log P: 4.2267838
• Molar Refractivity: 80.8761 cm^3
• Polarizability: 29.382727 Å^3
• Polar Surface Area: 128.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true