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101080-38-0 molecular structure
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(2E)-N-(2-bromophenyl)-2-(N-hydroxyimino)acetamide

ChemBase ID: 251844
Molecular Formular: C8H7BrN2O2
Molecular Mass: 243.05738
Monoisotopic Mass: 241.96908947
SMILES and InChIs

SMILES:
C(=O)(Nc1c(Br)cccc1)/C=N/O
Canonical SMILES:
O/N=C/C(=O)Nc1ccccc1Br
InChI:
InChI=1S/C8H7BrN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+
InChIKey:
KRUQMJREXXFSBT-BJMVGYQFSA-N

Cite this record

CBID:251844 http://www.chembase.cn/molecule-251844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-(2-bromophenyl)-2-(N-hydroxyimino)acetamide
IUPAC Traditional name
(2E)-N-(2-bromophenyl)-2-(N-hydroxyimino)acetamide
Synonyms
(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
CAS Number
101080-38-0
MDL Number
MFCD07838340
PubChem SID
164307754
PubChem CID
9693201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23557 external link Add to cart Please log in.
Data Source Data ID
PubChem 9693201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.260291  H Acceptors
H Donor LogD (pH = 5.5) 1.6447952 
LogD (pH = 7.4) 0.13462394  Log P 2.0788593 
Molar Refractivity 53.2218 cm3 Polarizability 19.582354 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.458 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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