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6794-69-0 molecular structure
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4-phenyl-2,3-dihydro-1H-imidazol-2-one

ChemBase ID: 114421
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]cc1c1ccccc1
Canonical SMILES:
O=c1[nH]cc([nH]1)c1ccccc1
InChI:
InChI=1S/C9H8N2O/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
InChIKey:
JUCLXFPLJNDBJO-UHFFFAOYSA-N

Cite this record

CBID:114421 http://www.chembase.cn/molecule-114421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-2,3-dihydro-1H-imidazol-2-one
IUPAC Traditional name
4-phenyl-1,3-dihydroimidazol-2-one
Synonyms
4-phenyl-1,3-dihydro-2H-imidazol-2-one
CAS Number
6794-69-0
MDL Number
MFCD09835019
MFCD00518909
PubChem SID
162099579
PubChem CID
11062677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11062677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.332511  H Acceptors
H Donor LogD (pH = 5.5) 0.93002343 
LogD (pH = 7.4) 0.9295605  Log P 0.93002933 
Molar Refractivity 46.0277 cm3 Polarizability 17.292423 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.132 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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