6-chloro-4-nitropyridine-3-carbaldehyde

• ChemBase ID: 815184
• Molecular Formular: C6H3ClN2O3
• Molecular Mass: 186.55262
• Monoisotopic Mass: 185.98321965
• SMILES: c1(c(cnc(c1)Cl)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cnc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3ClN2O3/c7-6-1-5(9(11)12)4(3-10)2-8-6/h1-3H
• InChIKey: SCVZLIBVQKLDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-nitropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-nitropyridine-3-carbaldehyde
• Synonyms: 6-chloro-4-nitronicotinaldehyde

Database IDs

• CAS Number: 1060809-78-0

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: 15.359414 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%