2-{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: 233406
• Molecular Formular: C19H10N2O6
• Molecular Mass: 362.2925
• Monoisotopic Mass: 362.05388605
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c([N+](=O)[O-])cc2)c1c(C(=O)O)cccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3c(=O)n(c2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H10N2O6/c22-17-12-6-3-5-10-15(21(26)27)9-8-13(16(10)12)18(23)20(17)14-7-2-1-4-11(14)19(24)25/h1-9H,(H,24,25)
• InChIKey: MVCXDTPJHCXZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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: 2-{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: 2-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoic acid

Database IDs

• MDL Number: MFCD00660835
• PubChem SID: 164289316
• PubChem CID: 3248468

CALCULATED PROPERTIES

• Acid pKa: 3.3378577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0152181
• LogD (pH = 7.4): -0.25570464
• Log P: 3.1621015
• Molar Refractivity: 95.0202 cm^3
• Polarizability: 35.835384 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.866

Product Information

• Purity: 95%