2-chloro-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

• ChemBase ID: 62471
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H7Cl2NO3/c13-5-8(16)15-10-9(14)11(17)6-3-1-2-4-7(6)12(10)18/h1-4H,5H2,(H,15,16)
• InChIKey: XRQVOEXOOOXKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-1,4-dioxonaphthalen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-acetamide

Database IDs

• MDL Number: MFCD01033521
• PubChem SID: 162028210
• PubChem CID: 279569

CALCULATED PROPERTIES

• Acid pKa: 12.293451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.083622
• LogD (pH = 7.4): 1.0836172
• Log P: 1.0836221
• Molar Refractivity: 68.7964 cm^3
• Polarizability: 25.53247 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false