2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid

• ChemBase ID: 12494
• Molecular Formular: C13H7NO4
• Molecular Mass: 241.19898
• Monoisotopic Mass: 241.03750771
• SMILES: c1cc2c3c(c1)c(=O)[nH]c(=O)c3ccc2C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c3c1cccc3c(=O)[nH]c2=O
• InChI: InChI=1S/C13H7NO4/c15-11-8-3-1-2-6-7(13(17)18)4-5-9(10(6)8)12(16)14-11/h1-5H,(H,17,18)(H,14,15,16)
• InChIKey: CQMSFSGRORDUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
• IUPAC Traditional name: 2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
• Synonyms: 1,3-Dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD00682982
• PubChem SID: 160975801
• PubChem CID: 819868

CALCULATED PROPERTIES

• Acid pKa: 3.2799995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8615482
• LogD (pH = 7.4): -2.1046479
• Log P: 1.3404827
• Molar Refractivity: 63.0212 cm^3
• Polarizability: 23.989286 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false