2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde

• ChemBase ID: 62465
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)C=O
• Canonical SMILES: O=Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C13H11NO2/c15-7-11-5-10-4-8-2-1-3-9(8)6-12(10)14-13(11)16/h4-7H,1-3H2,(H,14,16)
• InChIKey: VWIRESSWOYSNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1H,6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde
• Synonyms: 2-Oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD11051930
• PubChem SID: 162028204
• PubChem CID: 25915604

CALCULATED PROPERTIES

• Acid pKa: 13.202458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0334547
• LogD (pH = 7.4): 2.0334542
• Log P: 2.0334547
• Molar Refractivity: 63.3093 cm^3
• Polarizability: 22.702244 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false