5-chloro-3-nitropyridine-2-carbaldehyde

• ChemBase ID: 801758
• Molecular Formular: C6H3ClN2O3
• Molecular Mass: 186.55262
• Monoisotopic Mass: 185.98321965
• SMILES: n1c(c(cc(c1)Cl)[N+](=O)[O-])C=O
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)cnc1C=O
• InChI: InChI=1S/C6H3ClN2O3/c7-4-1-6(9(11)12)5(3-10)8-2-4/h1-3H
• InChIKey: WSRAYZCNSPVZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitropyridine-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-nitropyridine-2-carbaldehyde
• Synonyms: 5-CHLORO-3-NITROPYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6866477
• LogD (pH = 7.4): 1.6866477
• Log P: 1.6866477
• Molar Refractivity: 41.2252 cm^3
• Polarizability: 15.319928 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%