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5023-94-9 molecular structure
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(E)-N'-hydroxy-3-nitrobenzene-1-carboximidamide

ChemBase ID: 298042
Molecular Formular: C7H7N3O3
Molecular Mass: 181.14878
Monoisotopic Mass: 181.0487411
SMILES and InChIs

SMILES:
c1cc(cc(c1)[N+](=O)[O-])/C(=N\O)/N
Canonical SMILES:
O/N=C(\c1cccc(c1)[N+](=O)[O-])/N
InChI:
InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
InChIKey:
ZAIHFKLUPWFUGH-UHFFFAOYSA-N

Cite this record

CBID:298042 http://www.chembase.cn/molecule-298042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
IUPAC Traditional name
(E)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
Synonyms
3-Nitrobenzamidoxime
3-硝基苄胺肟
CAS Number
5023-94-9
MDL Number
MFCD00053609
PubChem SID
180683573
PubChem CID
5485184

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5485184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.109667  H Acceptors
H Donor LogD (pH = 5.5) 0.82341415 
LogD (pH = 7.4) 0.75276184  Log P 0.83051676 
Molar Refractivity 45.4007 cm3 Polarizability 16.667557 Å3
Polar Surface Area 101.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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