2-cyclohexyl-3-oxo-1H,2H,3H-pyrrolo[3,4-b]quinoline-9-carboxylic acid

• ChemBase ID: 35767
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CN(C1=O)C1CCCCC1
• Canonical SMILES: O=C1N(Cc2c1nc1ccccc1c2C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H18N2O3/c21-17-16-13(10-20(17)11-6-2-1-3-7-11)15(18(22)23)12-8-4-5-9-14(12)19-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,22,23)
• InChIKey: DCDIZGXMRFKFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-3-oxo-1H,2H,3H-pyrrolo[3,4-b]quinoline-9-carboxylic acid
• IUPAC Traditional name: 2-cyclohexyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxylic acid
• Synonyms: 2-Cyclohexyl-3-oxo-2,3-dihydro-1H-pyrrolo-[3,4-b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD12027391
• PubChem SID: 160999074
• PubChem CID: 21824254

CALCULATED PROPERTIES

• Acid pKa: 3.5135987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0442215
• LogD (pH = 7.4): -0.34845734
• Log P: 3.022824
• Molar Refractivity: 85.3041 cm^3
• Polarizability: 33.541363 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false