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1142191-71-6 molecular structure
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N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine

ChemBase ID: 32958
Molecular Formular: C6H4ClIN2O
Molecular Mass: 282.46623
Monoisotopic Mass: 281.90568844
SMILES and InChIs

SMILES:
c1cnc(c(c1I)/C=N/O)Cl
Canonical SMILES:
O/N=C/c1c(I)ccnc1Cl
InChI:
InChI=1S/C6H4ClIN2O/c7-6-4(3-10-11)5(8)1-2-9-6/h1-3,11H/b10-3+
InChIKey:
ABKINKACNRUTLY-XCVCLJGOSA-N

Cite this record

CBID:32958 http://www.chembase.cn/molecule-32958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
(E)-N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
IUPAC Traditional name
N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
(E)-N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
Synonyms
2-Chloro-4-iodonicotinaldehyde oxime
2-Chloro-4-iodonicotinaldehyde oxime
CAS Number
1142191-71-6
MDL Number
MFCD11857705
PubChem SID
160996265
PubChem CID
46736829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2133827  H Acceptors
H Donor LogD (pH = 5.5) 2.2224314 
LogD (pH = 7.4) 1.8292298  Log P 2.230722 
Molar Refractivity 53.5354 cm3 Polarizability 20.063992 Å3
Polar Surface Area 45.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C6H4ClIN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000566 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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