3-methoxy-5-nitropyridine-2-carbonitrile

• ChemBase ID: 298127
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: COc1cc(cnc1C#N)[N+](=O)[O-]
• Canonical SMILES: COc1cc(cnc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O3/c1-13-7-2-5(10(11)12)4-9-6(7)3-8/h2,4H,1H3
• InChIKey: JBUCHOBUXIMVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 3-methoxy-5-nitropyridine-2-carbonitrile
• Synonyms: 3-Methoxy-5-nitropyridine-2-carbonitrile; 2-Cyano-3-methoxy-5-nitropyridine; 2-氰基-3-甲氧基-5-硝基吡啶

Database IDs

• MDL Number: MFCD11846440
• PubChem SID: 180683658
• PubChem CID: 21875453

CALCULATED PROPERTIES

• Molar Refractivity: 42.0344 cm^3
• Polarizability: 15.794648 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77983284
• LogD (pH = 7.4): 0.77983284
• Log P: 0.77983284

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%