4-[(2-amino-5-fluoro-4-nitrophenyl)amino]pent-3-en-2-one

• ChemBase ID: 95408
• Molecular Formular: C11H12FN3O3
• Molecular Mass: 253.2296832
• Monoisotopic Mass: 253.08626948
• SMILES: [N+](=O)(c1c(cc(c(c1)N)N/C(=C/C(=O)C)/C)F)[O-]
• Canonical SMILES: C/C(=C\C(=O)C)/Nc1cc(F)c(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C11H12FN3O3/c1-6(3-7(2)16)14-10-4-8(12)11(15(17)18)5-9(10)13/h3-5,14H,13H2,1-2H3
• InChIKey: FDEPKTCINJDAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-5-fluoro-4-nitrophenyl)amino]pent-3-en-2-one
• IUPAC Traditional name: 4-[(2-amino-5-fluoro-4-nitrophenyl)amino]pent-3-en-2-one
• Synonyms: 4-(2-amino-5-fluoro-4-nitroanilino)pent-3-en-2-one

Database IDs

• MDL Number: MFCD01763584
• PubChem SID: 162082057
• PubChem CID: 5709118

CALCULATED PROPERTIES

• Acid pKa: 15.850461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0325384
• LogD (pH = 7.4): 1.0325615
• Log P: 1.0325618
• Molar Refractivity: 68.8713 cm^3
• Polarizability: 23.30447 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true