6-nitroquinoline-2-carbaldehyde

• ChemBase ID: 816153
• Molecular Formular: C10H6N2O3
• Molecular Mass: 202.16624
• Monoisotopic Mass: 202.03784206
• SMILES: c1cc2c(cc1[N+](=O)[O-])ccc(n2)C=O
• Canonical SMILES: O=Cc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O3/c13-6-8-2-1-7-5-9(12(14)15)3-4-10(7)11-8/h1-6H
• InChIKey: BOUDHYSDNNTOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinoline-2-carbaldehyde
• IUPAC Traditional name: 6-nitroquinoline-2-carbaldehyde
• Synonyms: 6-NITRO-2-QUINOLINECARBALDEHYDE

Database IDs

• CAS Number: 59500-67-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4578059
• LogD (pH = 7.4): 2.4579287
• Log P: 2.45793
• Molar Refractivity: 52.4986 cm^3
• Polarizability: 20.706625 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%