3-nitropyridine-4-carbaldehyde

• ChemBase ID: 811440
• Molecular Formular: C6H4N2O3
• Molecular Mass: 152.10756
• Monoisotopic Mass: 152.022192
• SMILES: c1(c(cncc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O3/c9-4-5-1-2-7-3-6(5)8(10)11/h1-4H
• InChIKey: CPHKHQSASVFAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-4-carbaldehyde
• IUPAC Traditional name: 3-nitropyridine-4-carbaldehyde
• Synonyms: 3-NITROISONICOTINALDEHYDE

Database IDs

• CAS Number: 153813-70-8

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: 13.318562 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%