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

• ChemBase ID: 111425
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
• Canonical SMILES: CC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl
• InChI: InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)
• InChIKey: AHCFUKJIRUAIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84-42-4
• PubChem SID: 162096835
• PubChem CID: 66530

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.389092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.760461
• LogD (pH = 7.4): 2.7604568
• Log P: 2.760461
• Molar Refractivity: 80.8188 cm^3
• Polarizability: 30.086433 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1

DETAILS

MP Biomedicals - 05219129

MP Biomedicals Rare Chemical collection