2-chloro-5-methyl-4-nitropyridine

• ChemBase ID: 290430
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: O=[N+](c1cc(Cl)ncc1C)[O-]
• Canonical SMILES: Clc1ncc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C6H5ClN2O2/c1-4-3-8-6(7)2-5(4)9(10)11/h2-3H,1H3
• InChIKey: PEGDFBBVKXPIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-4-nitropyridine
• IUPAC Traditional name: 2-chloro-5-methyl-4-nitropyridine
• Synonyms: 2-Chloro-5-methyl-4-nitropyridine

Database IDs

• CAS Number: 97944-45-1
• MDL Number: MFCD19690032
• PubChem SID: 180675961
• PubChem CID: 13419588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0332007
• LogD (pH = 7.4): 2.0332007
• Log P: 2.0332007
• Molar Refractivity: 41.1289 cm^3
• Polarizability: 15.122776 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%