3-{6,11-dioxo-3H,6H,11H-anthra[1,2-d]imidazol-2-yl}benzonitrile

• ChemBase ID: 298831
• Molecular Formular: C22H11N3O2
• Molecular Mass: 349.34164
• Monoisotopic Mass: 349.08512661
• SMILES: c1ccc2c(c1)C(=O)c1ccc3c(c1C2=O)nc([nH]3)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1nc2c([nH]1)ccc1c2C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C22H11N3O2/c23-11-12-4-3-5-13(10-12)22-24-17-9-8-16-18(19(17)25-22)21(27)15-7-2-1-6-14(15)20(16)26/h1-10H,(H,24,25)
• InChIKey: FKRHLSKWXQXBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6,11-dioxo-3H,6H,11H-anthra[1,2-d]imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 3-{6,11-dioxo-3H-anthra[1,2-d]imidazol-2-yl}benzonitrile
• Synonyms: 2-(3-Cyanophenyl)-1H-anthra[1,2-d]imidazole-6,11-dione; 2-(3-氰基苯基)-1H-蒽[1,2-d]咪唑-6,11-二酮

Database IDs

• MDL Number: MFCD20265318
• PubChem SID: 180684362
• PubChem CID: 73995918

CALCULATED PROPERTIES

• Acid pKa: 9.91038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0828586
• LogD (pH = 7.4): 4.0846186
• Log P: 4.0858307
• Molar Refractivity: 110.8847 cm^3
• Polarizability: 39.766773 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%