6-hydroxy-5-nitropyridine-3-carbonitrile

• ChemBase ID: 290217
• Molecular Formular: C6H3N3O3
• Molecular Mass: 165.10632
• Monoisotopic Mass: 165.01744097
• SMILES: N#Cc1cnc(O)c([N+](=O)[O-])c1
• Canonical SMILES: N#Cc1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3N3O3/c7-2-4-1-5(9(11)12)6(10)8-3-4/h1,3H,(H,8,10)
• InChIKey: SSYCVCKERZMXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-5-nitropyridine-3-carbonitrile
• Synonyms: 6-Hydroxy-5-nitronicotinonitrile

Database IDs

• CAS Number: 320405-84-3
• PubChem SID: 180675748
• PubChem CID: 18509838

CALCULATED PROPERTIES

• Acid pKa: 7.0520577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8307534
• LogD (pH = 7.4): 0.3508743
• Log P: 0.842546
• Molar Refractivity: 38.2376 cm^3
• Polarizability: 13.919551 Å^3
• Polar Surface Area: 100.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%