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84-42-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:111425 http://www.chembase.cn/molecule-111425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
84-42-4
PubChem SID
162096835
PubChem CID
66530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05219129 external link Add to cart Please log in.
Data Source Data ID
PubChem 66530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 12.389092 
H Acceptors H Donor
LogD (pH = 5.5) 2.760461  LogD (pH = 7.4) 2.7604568 
Log P 2.760461  Molar Refractivity 80.8188 cm3
Polarizability 30.086433 Å3 Polar Surface Area 63.24 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05219129 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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