2-chloro-4-nitropyridine-3-carbaldehyde

• ChemBase ID: 801138
• Molecular Formular: C6H3ClN2O3
• Molecular Mass: 186.55262
• Monoisotopic Mass: 185.98321965
• SMILES: n1c(c(c(cc1)[N+](=O)[O-])C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)nccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O3/c7-6-4(3-10)5(9(11)12)1-2-8-6/h1-3H
• InChIKey: YHUUCJANLCNCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-nitropyridine-3-carbaldehyde
• Synonyms: 2-CHLORO-4-NITRO-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2322818
• LogD (pH = 7.4): 1.2322818
• Log P: 1.2322818
• Molar Refractivity: 42.6717 cm^3
• Polarizability: 15.369569 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%