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172876-96-9 molecular structure
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3-oxo-3H-1$l^{3},2-benziodaoxole-1-carbonitrile

ChemBase ID: 91425
Molecular Formular: C8H4INO2
Molecular Mass: 273.02733
Monoisotopic Mass: 272.92867637
SMILES and InChIs

SMILES:
[I]1(c2ccccc2C(=O)O1)C#N
Canonical SMILES:
N#C[I]1OC(=O)c2c1cccc2
InChI:
InChI=1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
InChIKey:
AOTJNSUBRSAHHW-UHFFFAOYSA-N

Cite this record

CBID:91425 http://www.chembase.cn/molecule-91425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3H-1$l^{3},2-benziodaoxole-1-carbonitrile
IUPAC Traditional name
3-oxo-1$l^{3},2-benziodaoxole-1-carbonitrile
Synonyms
3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile
CAS Number
172876-96-9
MDL Number
MFCD08741445
PubChem SID
162078124
PubChem CID
390370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 390370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
Molar Refractivity 52.4047 cm3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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