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954233-05-7 molecular structure
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2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde

ChemBase ID: 50926
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
c1(=O)[nH]c(c[nH]1)C=O
Canonical SMILES:
O=Cc1c[nH]c(=O)[nH]1
InChI:
InChI=1S/C4H4N2O2/c7-2-3-1-5-4(8)6-3/h1-2H,(H2,5,6,8)
InChIKey:
XYBQLONABMMZQU-UHFFFAOYSA-N

Cite this record

CBID:50926 http://www.chembase.cn/molecule-50926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
IUPAC Traditional name
2-oxo-1,3-dihydroimidazole-4-carbaldehyde
Synonyms
2-Oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CAS Number
954233-05-7
MDL Number
MFCD01314543
PubChem SID
162055689
PubChem CID
2724951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054455 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.549222  H Acceptors
H Donor LogD (pH = 5.5) -0.8989008 
LogD (pH = 7.4) -0.90170264  Log P -0.8988649 
Molar Refractivity 26.7245 cm3 Polarizability 9.667973 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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