2-chloro-4,6-dimethyl-5-nitropyridine-3-carbonitrile

• ChemBase ID: 120490
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1([N+](=O)[O-])c(c(c(nc1C)Cl)C#N)C
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H6ClN3O2/c1-4-6(3-10)8(9)11-5(2)7(4)12(13)14/h1-2H3
• InChIKey: JVWPZCCMTFKYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethyl-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4,6-dimethyl-5-nitropyridine-3-carbonitrile
• Synonyms: 2-chloro-4,6-dimethyl-5-nitronicotinonitrile

Database IDs

• PubChem SID: 162214843
• PubChem CID: 305623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.020667
• LogD (pH = 7.4): 2.020667
• Log P: 2.020667
• Molar Refractivity: 52.4462 cm^3
• Polarizability: 18.75795 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true