3-nitropyridine-2-carbaldehyde

• ChemBase ID: 803571
• Molecular Formular: C6H4N2O3
• Molecular Mass: 152.10756
• Monoisotopic Mass: 152.022192
• SMILES: c1ccnc(c1[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O3/c9-4-5-6(8(10)11)2-1-3-7-5/h1-4H
• InChIKey: ZERYBWXKTKFOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2-carbaldehyde
• IUPAC Traditional name: 3-nitropyridine-2-carbaldehyde
• Synonyms: 3-NITROPICOLINALDEHYDE

Database IDs

• CAS Number: 10261-94-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0826027
• LogD (pH = 7.4): 1.082603
• Log P: 1.082603
• Molar Refractivity: 36.4204 cm^3
• Polarizability: 13.3228035 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%