Home > Compound List > Compound details
53064-61-2 molecular structure
click picture or here to close

4-acetyl-5-methyl-2,3-dihydro-1H-imidazol-2-one

ChemBase ID: 82817
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(c1C(=O)C)C
Canonical SMILES:
CC(=O)c1[nH]c(=O)[nH]c1C
InChI:
InChI=1S/C6H8N2O2/c1-3-5(4(2)9)8-6(10)7-3/h1-2H3,(H2,7,8,10)
InChIKey:
BOLAKRYXHRIMIX-UHFFFAOYSA-N

Cite this record

CBID:82817 http://www.chembase.cn/molecule-82817.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetyl-5-methyl-2,3-dihydro-1H-imidazol-2-one
IUPAC Traditional name
4-acetyl-5-methyl-1,3-dihydroimidazol-2-one
Synonyms
4-Acetyl-5-methyl-1,3-dihydro-2H-imidazol-2-one
CAS Number
53064-61-2
MDL Number
MFCD01566479
PubChem SID
162069936
PubChem CID
587644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25558 external link Add to cart Please log in.
Data Source Data ID
PubChem 587644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.745945  H Acceptors
H Donor LogD (pH = 5.5) -0.20857325 
LogD (pH = 7.4) -0.21035698  Log P -0.20855045 
Molar Refractivity 37.0201 cm3 Polarizability 13.29664 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle