5-nitropyridine-3-carbaldehyde

• ChemBase ID: 815470
• Molecular Formular: C6H4N2O3
• Molecular Mass: 152.10756
• Monoisotopic Mass: 152.022192
• SMILES: c1c(cncc1[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O3/c9-4-5-1-6(8(10)11)3-7-2-5/h1-4H
• InChIKey: UJOOPEFUADGBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-nitropyridine-3-carbaldehyde
• Synonyms: 5-nitronicotinaldehyde

Database IDs

• CAS Number: 87883-20-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40805984
• LogD (pH = 7.4): 0.40805992
• Log P: 0.40805992
• Molar Refractivity: 36.8056 cm^3
• Polarizability: 13.315928 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%