5-chloro-2-methoxy-3-nitropyridine

• ChemBase ID: 75816
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: n1c(c(cc(c1)Cl)[N+](=O)[O-])OC
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)cnc1OC
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6-5(9(10)11)2-4(7)3-8-6/h2-3H,1H3
• InChIKey: HJHWUNVJRITHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22353-52-2
• MDL Number: MFCD07375032
• PubChem SID: 162040734
• PubChem CID: 26370218

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: 15.907324 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%