4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one

• ChemBase ID: 80082
• Molecular Formular: C10H6Cl3NO3
• Molecular Mass: 294.51854
• Monoisotopic Mass: 292.9413261
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)/C=C/C(Cl)(Cl)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H6Cl3NO3/c11-10(12,13)6-5-9(15)7-1-3-8(4-2-7)14(16)17/h1-6H
• InChIKey: OTMHSXSPMNUEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one
• IUPAC Traditional name: 4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one
• Synonyms: 4,4,4-trichloro-1-(4-nitrophenyl)but-2-en-1-one

Database IDs

• MDL Number: MFCD00276284
• PubChem SID: 162067202
• PubChem CID: 5708659

CALCULATED PROPERTIES

• Acid pKa: 13.130666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5982924
• LogD (pH = 7.4): 3.5982919
• Log P: 3.5982924
• Molar Refractivity: 69.5436 cm^3
• Polarizability: 25.11262 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true