2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile

• ChemBase ID: 120486
• Molecular Formular: C9H8ClN3O3
• Molecular Mass: 241.63112
• Monoisotopic Mass: 241.02541881
• SMILES: c1(c(c(c(nc1C)Cl)C#N)COC)[N+](=O)[O-]
• Canonical SMILES: COCc1c([N+](=O)[O-])c(C)nc(c1C#N)Cl
• InChI: InChI=1S/C9H8ClN3O3/c1-5-8(13(14)15)7(4-16-2)6(3-11)9(10)12-5/h4H2,1-2H3
• InChIKey: KGHLPTCKXVCLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• Synonyms: 2-chloro-4-(methoxymethyl)-6-methyl-5-nitronicotinonitrile

Database IDs

• PubChem SID: 162214839
• PubChem CID: 12869

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3830225
• LogD (pH = 7.4): 1.3830225
• Log P: 1.3830225
• Molar Refractivity: 58.9721 cm^3
• Polarizability: 21.398895 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true