5-chloro-2-methyl-3-nitropyridine

• ChemBase ID: 289265
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: O=[N+](c1cc(Cl)cnc1C)[O-]
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C6H5ClN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3
• InChIKey: YEJGWUTXWBGOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211533-93-5
• MDL Number: MFCD18255264
• PubChem SID: 180674796
• PubChem CID: 23149109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4309721
• LogD (pH = 7.4): 1.4309725
• Log P: 1.4309725
• Molar Refractivity: 39.6179 cm^3
• Polarizability: 15.078639 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%