5-nitroquinoline-8-carbaldehyde

• ChemBase ID: 274029
• Molecular Formular: C10H6N2O3
• Molecular Mass: 202.16624
• Monoisotopic Mass: 202.03784206
• SMILES: [N+](=O)(c1c2c(c(cc1)C=O)nccc2)[O-]
• Canonical SMILES: O=Cc1ccc(c2c1nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O3/c13-6-7-3-4-9(12(14)15)8-2-1-5-11-10(7)8/h1-6H
• InChIKey: OADWZRGEFPVNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitroquinoline-8-carbaldehyde
• IUPAC Traditional name: 5-nitroquinoline-8-carbaldehyde
• Synonyms: 5-nitroquinoline-8-carbaldehyde

Database IDs

• MDL Number: MFCD07506534
• PubChem SID: 164329939
• PubChem CID: 18847884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7833816
• LogD (pH = 7.4): 1.783387
• Log P: 1.7833871
• Molar Refractivity: 53.888 cm^3
• Polarizability: 20.710573 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%