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33388-19-1 molecular structure
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3-propanoyl-2,3-dihydro-1,3-benzoxazol-2-one

ChemBase ID: 87228
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
n1(c2ccccc2oc1=O)C(=O)CC
Canonical SMILES:
CCC(=O)n1c(=O)oc2c1cccc2
InChI:
InChI=1S/C10H9NO3/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3
InChIKey:
VBWYZPGRKYRKNV-UHFFFAOYSA-N

Cite this record

CBID:87228 http://www.chembase.cn/molecule-87228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propanoyl-2,3-dihydro-1,3-benzoxazol-2-one
IUPAC Traditional name
3-propanoyl-1,3-benzoxazol-2-one
Synonyms
N-Propionyl-2-benzoxazolinone 98%
3-propionyl-2-benzoxazolinone
CAS Number
33388-19-1
MDL Number
MFCD00995368
PubChem SID
162074344
PubChem CID
843791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 843791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6611608  LogD (pH = 7.4) 1.6611608 
Log P 1.6611608  Molar Refractivity 48.6762 cm3
Polarizability 18.932592 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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