3-(chloromethyl)-4-nitropyridine

• ChemBase ID: 801140
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1cc(c(cc1)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1cnccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O2/c7-3-5-4-8-2-1-6(5)9(10)11/h1-2,4H,3H2
• InChIKey: DMTIUTFAFJNVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-nitropyridine
• IUPAC Traditional name: 3-(chloromethyl)-4-nitropyridine
• Synonyms: 3-CHLOROMETHYL-4-NITRO-PYRIDINE

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2827921
• LogD (pH = 7.4): 1.2827996
• Log P: 1.2827997
• Molar Refractivity: 40.0885 cm^3
• Polarizability: 15.084463 Å^3
• Polar Surface Area: 56.03 Å^2

PROPERTIES

Product Information

• Purity: 98%