2-oxo-1H,2H-benzo[g]quinoline-3-carbaldehyde

• ChemBase ID: 121353
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)cccc1)C=O
• Canonical SMILES: O=Cc1cc2cc3ccccc3cc2[nH]c1=O
• InChI: InChI=1S/C14H9NO2/c16-8-12-6-11-5-9-3-1-2-4-10(9)7-13(11)15-14(12)17/h1-8H,(H,15,17)
• InChIKey: SBGHFAIHNYYBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H-benzo[g]quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1H-benzo[g]quinoline-3-carbaldehyde
• Synonyms: 2-oxo-1,2-dihydrobenzo[g]quinoline-3-carbaldehyde

Database IDs

• PubChem SID: 162215706
• PubChem CID: 18847871

CALCULATED PROPERTIES

• Acid pKa: 12.847753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.015246
• LogD (pH = 7.4): 2.0152445
• Log P: 2.015246
• Molar Refractivity: 66.8783 cm^3
• Polarizability: 25.586864 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true