4-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid

• ChemBase ID: 231026
• Molecular Formular: C19H10N2O6
• Molecular Mass: 362.2925
• Monoisotopic Mass: 362.05388605
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c([N+](=O)[O-])cc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(=O)c2cccc3c2c(c1=O)ccc3[N+](=O)[O-]
• InChI: InChI=1S/C19H10N2O6/c22-17-13-3-1-2-12-15(21(26)27)9-8-14(16(12)13)18(23)20(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)
• InChIKey: CKZZWONCAWOIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
• IUPAC Traditional name: 4-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
• Synonyms: 4-(6-Nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD00188671
• PubChem SID: 164286936
• PubChem CID: 1713730

CALCULATED PROPERTIES

• Acid pKa: 4.0150146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6670282
• LogD (pH = 7.4): 0.0117059825
• Log P: 3.1621015
• Molar Refractivity: 95.0202 cm^3
• Polarizability: 35.83308 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%