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

• ChemBase ID: 91721
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n1c(c(c(c(c1C)[N+](=O)[O-])C)C#N)O
• Canonical SMILES: N#Cc1c(O)nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H7N3O3/c1-4-6(3-9)8(12)10-5(2)7(4)11(13)14/h1-2H3,(H,10,12)
• InChIKey: BRVIZBAZAJBTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,6-dimethyl-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4,6-dimethyl-5-nitropyridine-3-carbonitrile
• Synonyms: 3-Cyano-4,6-dimethyl-2-hydroxy-5-nitropyridine; 4,6-Dimethyl-2-hydroxy-5-nitronicotinonitrile

Database IDs

• MDL Number: MFCD00052653
• PubChem SID: 162078420
• PubChem CID: 223265

CALCULATED PROPERTIES

• Acid pKa: 7.992601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4859657
• LogD (pH = 7.4): 1.3903385
• Log P: 1.4873376
• Molar Refractivity: 48.8745 cm^3
• Polarizability: 17.401653 Å^3
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant