3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 84271
• Molecular Formular: C10H12N3O5PS
• Molecular Mass: 317.258141
• Monoisotopic Mass: 317.02352813
• SMILES: [N+](=O)(c1c(nc(c(c1C)C#N)OP(=S)(OC)OC)C)[O-]
• Canonical SMILES: N#Cc1c(nc(c(c1C)[N+](=O)[O-])C)OP(=S)(OC)OC
• InChI: InChI=1S/C10H12N3O5PS/c1-6-8(5-11)10(18-19(20,16-3)17-4)12-7(2)9(6)13(14)15/h1-4H3
• InChIKey: NMERICABGAXBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: 2-[(dimethoxyphosphorothioyl)oxy]-4,6-dimethyl-5-nitronicotinonitrile

Database IDs

• MDL Number: MFCD00124990
• PubChem SID: 162071387
• PubChem CID: 580819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4792633
• LogD (pH = 7.4): 2.4792633
• Log P: 2.4792633
• Molar Refractivity: 76.7029 cm^3
• Polarizability: 29.255404 Å^3
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true