2-(4-nitrophenyl)-3H,6H,11H-anthra[1,2-d]imidazole-6,11-dione

• ChemBase ID: 298872
• Molecular Formular: C21H11N3O4
• Molecular Mass: 369.32974
• Monoisotopic Mass: 369.07495585
• SMILES: c1ccc2c(c1)C(=O)c1ccc3c(c1C2=O)nc([nH]3)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c1nc([nH]c1cc2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H11N3O4/c25-19-13-3-1-2-4-14(13)20(26)17-15(19)9-10-16-18(17)23-21(22-16)11-5-7-12(8-6-11)24(27)28/h1-10H,(H,22,23)
• InChIKey: BBOLSULWGUNYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-3H,6H,11H-anthra[1,2-d]imidazole-6,11-dione
• IUPAC Traditional name: 2-(4-nitrophenyl)-3H-anthra[1,2-d]imidazole-6,11-dione
• Synonyms: 2-(4-Nitrophenyl)-1H-anthra[1,2-d]imidazole-6,11-dione; 2-(4-硝基苯基)-1H-蒽[1,2-d]咪唑-6,11-二酮

Database IDs

• MDL Number: MFCD20265335
• PubChem SID: 180684403
• PubChem CID: 11689203

CALCULATED PROPERTIES

• Acid pKa: 9.843279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.167055
• LogD (pH = 7.4): 4.168315
• Log P: 4.1697187
• Molar Refractivity: 112.4878 cm^3
• Polarizability: 39.753395 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%