4-(3-nitrophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

• ChemBase ID: 57444
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1c(c2c(cc1)C1C(C(N2)c2cccc(c2)[N+](=O)[O-])CC=C1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1NC(c1cccc(c1)[N+](=O)[O-])C1C2C=CC1
• InChI: InChI=1S/C19H16N2O4/c22-19(23)16-9-3-8-15-13-6-2-7-14(13)17(20-18(15)16)11-4-1-5-12(10-11)21(24)25/h1-6,8-10,13-14,17,20H,7H2,(H,22,23)
• InChIKey: SLZXXWORYGGPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-(3-nitrophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• Synonyms: 4-(3-Nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD00981504
• PubChem SID: 162062207
• PubChem CID: 2854262

CALCULATED PROPERTIES

• Acid pKa: 4.5631604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2421334
• LogD (pH = 7.4): 1.4694782
• Log P: 4.2332015
• Molar Refractivity: 95.9617 cm^3
• Polarizability: 34.605522 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false