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712-92-5 molecular structure
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ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate

ChemBase ID: 40240
Molecular Formular: C8H10N2O4
Molecular Mass: 198.176
Monoisotopic Mass: 198.06405681
SMILES and InChIs

SMILES:
N1(C(=O)N/C(=C/C(=O)OCC)/C1=O)C
Canonical SMILES:
CCOC(=O)/C=C\1/NC(=O)N(C1=O)C
InChI:
InChI=1S/C8H10N2O4/c1-3-14-6(11)4-5-7(12)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)/b5-4+
InChIKey:
WQYWJEJGDFUXDW-SNAWJCMRSA-N

Cite this record

CBID:40240 http://www.chembase.cn/molecule-40240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate
ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
IUPAC Traditional name
ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate
ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
Synonyms
Ethyl 2-(1-methyl-2,5-dioxotetrahydro-4H-imidazol-4-yliden)acetate
CAS Number
712-92-5
MDL Number
MFCD09607892
PubChem SID
162045003
PubChem CID
24213729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24213729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.410043  H Acceptors
H Donor LogD (pH = 5.5) -0.5398392 
LogD (pH = 7.4) -0.5439611  Log P -0.5397864 
Molar Refractivity 47.689 cm3 Polarizability 17.845062 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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