6-fluoro-2-(morpholin-4-yl)-3-nitrobenzonitrile

• ChemBase ID: 95619
• Molecular Formular: C11H10FN3O3
• Molecular Mass: 251.2138032
• Monoisotopic Mass: 251.07061942
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C#N)N1CCOCC1)[O-]
• Canonical SMILES: N#Cc1c(F)ccc(c1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10FN3O3/c12-9-1-2-10(15(16)17)11(8(9)7-13)14-3-5-18-6-4-14/h1-2H,3-6H2
• InChIKey: YOWLAWDSFKQBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(morpholin-4-yl)-3-nitrobenzonitrile
• IUPAC Traditional name: 6-fluoro-2-(morpholin-4-yl)-3-nitrobenzonitrile
• Synonyms: 6-Fluoro-2-(morpholin-4-yl)-3-nitrobenzonitrile

Database IDs

• MDL Number: MFCD01935156
• PubChem SID: 162082268
• PubChem CID: 2780104

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8015715
• LogD (pH = 7.4): 1.8015715
• Log P: 1.8015715
• Molar Refractivity: 62.8238 cm^3
• Polarizability: 22.34281 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Harmful