2-chloro-N-(3-chloro-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetamide

• ChemBase ID: 229283
• Molecular Formular: C16H9Cl2NO3
• Molecular Mass: 334.15356
• Monoisotopic Mass: 332.99594851
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)cc(c(c2)NC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl
• InChI: InChI=1S/C16H9Cl2NO3/c17-7-14(20)19-13-6-11-10(5-12(13)18)15(21)8-3-1-2-4-9(8)16(11)22/h1-6H,7H2,(H,19,20)
• InChIKey: ZBBVALVBAUOYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-9,10-dioxoanthracen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-chloro-9,10-dioxo-9,10-dihydro-anthracen-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00567927
• PubChem SID: 164285193
• PubChem CID: 3100888

CALCULATED PROPERTIES

• Acid pKa: 11.806544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2978048
• LogD (pH = 7.4): 3.2977889
• Log P: 3.2978048
• Molar Refractivity: 85.572 cm^3
• Polarizability: 31.95513 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%