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1123169-42-5 molecular structure
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3-(chloromethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

ChemBase ID: 308597
Molecular Formular: C5H6ClN3O2
Molecular Mass: 175.57304
Monoisotopic Mass: 175.01485413
SMILES and InChIs

SMILES:
c1(nc(no1)CCl)C(=O)NC
Canonical SMILES:
CNC(=O)c1nc(no1)CCl
InChI:
InChI=1S/C5H6ClN3O2/c1-7-4(10)5-8-3(2-6)9-11-5/h2H2,1H3,(H,7,10)
InChIKey:
PYBNYHHOFONAGJ-UHFFFAOYSA-N

Cite this record

CBID:308597 http://www.chembase.cn/molecule-308597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
IUPAC Traditional name
3-(chloromethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
Synonyms
3-(chloromethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
CAS Number
1123169-42-5
MDL Number
MFCD12198449

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.29046467  LogD (pH = 7.4) 0.29044056 
Log P 0.29046497  Molar Refractivity 39.504 cm3
Polarizability 14.090923 Å3 Polar Surface Area 68.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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