5-nitropyridine-2-carbonitrile

• ChemBase ID: 67820
• Molecular Formular: C6H3N3O2
• Molecular Mass: 149.10692
• Monoisotopic Mass: 149.02252635
• SMILES: c1(ccc(cn1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O2/c7-3-5-1-2-6(4-8-5)9(10)11/h1-2,4H
• InChIKey: YZDHDHMJKCKESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 5-nitropyridine-2-carbonitrile
• Synonyms: 5-Nitropicolinonitrile; 5-Nitro-2-pyridinecarbonitrile; 5-Nitro-picolinonitrile; 2-Cyano-5-nitropyridine

Database IDs

• CAS Number: 100367-55-3
• MDL Number: MFCD07368184
• PubChem SID: 162033555
• PubChem CID: 10261236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9375041
• LogD (pH = 7.4): 0.9375041
• Log P: 0.9375041
• Molar Refractivity: 35.5712 cm^3
• Polarizability: 13.2298765 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Green Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C982025

A useful synthetic intermediate.