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5918-93-4 molecular structure
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2,3-dihydro-1H-imidazol-2-one

ChemBase ID: 180374
Molecular Formular: C3H4N2O
Molecular Mass: 84.07666
Monoisotopic Mass: 84.03236276
SMILES and InChIs

SMILES:
c1(=O)[nH]cc[nH]1
Canonical SMILES:
O=c1[nH]cc[nH]1
InChI:
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
InChIKey:
AICIYIDUYNFPRY-UHFFFAOYSA-N

Cite this record

CBID:180374 http://www.chembase.cn/molecule-180374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-imidazol-2-one
IUPAC Traditional name
4-imidazolin-2-one
Synonyms
1,3-dihydro-2H-imidazol-2-one
2,3-dihydro-1H-imidazol-2-one
1,3-Dihydroimidazol-2-one
CAS Number
5918-93-4
MDL Number
MFCD00040252
PubChem SID
164236284
PubChem CID
22208

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.674455  H Acceptors
H Donor LogD (pH = 5.5) -0.36787787 
LogD (pH = 7.4) -0.3680886  Log P -0.3678752 
Molar Refractivity 20.3446 cm3 Polarizability 7.687856 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.466 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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