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25977-21-3 molecular structure
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3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide

ChemBase ID: 57504
Molecular Formular: C4H4ClN3O2
Molecular Mass: 161.54646
Monoisotopic Mass: 160.99920406
SMILES and InChIs

SMILES:
n1c(nc(o1)C(=O)N)CCl
Canonical SMILES:
ClCc1noc(n1)C(=O)N
InChI:
InChI=1S/C4H4ClN3O2/c5-1-2-7-4(3(6)9)10-8-2/h1H2,(H2,6,9)
InChIKey:
ZAHDMVGCVZWQOY-UHFFFAOYSA-N

Cite this record

CBID:57504 http://www.chembase.cn/molecule-57504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide
IUPAC Traditional name
3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide
Synonyms
3-(Chloromethyl)-1,2,4-oxadiazole-5-carboxamide
CAS Number
25977-21-3
MDL Number
MFCD12198482
PubChem SID
162062267
PubChem CID
44141742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44141742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.142774  H Acceptors
H Donor LogD (pH = 5.5) 0.054877456 
LogD (pH = 7.4) 0.05482713  Log P 0.0548781 
Molar Refractivity 34.6073 cm3 Polarizability 12.307084 Å3
Polar Surface Area 82.01 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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