3-chloro-2-methoxy-5-nitropyridine

• ChemBase ID: 293161
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: O=[N+](c1cnc(OC)c(Cl)c1)[O-]
• Canonical SMILES: COc1ncc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6-5(7)2-4(3-8-6)9(10)11/h2-3H,1H3
• InChIKey: NYAXJWLJSVLTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-5-nitropyridine
• IUPAC Traditional name: 3-chloro-2-methoxy-5-nitropyridine
• Synonyms: 3-Chloro-2-methoxy-5-nitropyridine

Database IDs

• CAS Number: 22353-53-3
• PubChem SID: 180678692
• PubChem CID: 57375919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7363886
• LogD (pH = 7.4): 1.7363886
• Log P: 1.7363886
• Molar Refractivity: 41.8031 cm^3
• Polarizability: 15.928377 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%