3-hydroxy-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 132065
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: c1cc2cccc3c2c(c1)c(=O)n(c3=O)O
• Canonical SMILES: On1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C12H7NO3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6,16H
• InChIKey: KTWCUGUUDHJVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-hydroxy-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: N,N-Naphthaloylhydroxylamine; N-羟基-1,8-萘二甲酰亚胺; N,N-萘酞羟胺

Database IDs

• CAS Number: 7797-81-1
• EC Number: 232-251-9
• MDL Number: MFCD00065062
• PubChem SID: 162226342
• PubChem CID: 82263

CALCULATED PROPERTIES

• Acid pKa: 7.48091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6752226
• LogD (pH = 7.4): 1.4187741
• Log P: 1.679718
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 22.24992 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36