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114953-81-0 molecular structure
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2-(2-nitrophenyl)acetohydrazide

ChemBase ID: 27297
Molecular Formular: C8H9N3O3
Molecular Mass: 195.17536
Monoisotopic Mass: 195.06439116
SMILES and InChIs

SMILES:
[N+](=O)(c1c(CC(=O)NN)cccc1)[O-]
Canonical SMILES:
NNC(=O)Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9N3O3/c9-10-8(12)5-6-3-1-2-4-7(6)11(13)14/h1-4H,5,9H2,(H,10,12)
InChIKey:
QCRHPUBNFOAAFJ-UHFFFAOYSA-N

Cite this record

CBID:27297 http://www.chembase.cn/molecule-27297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-nitrophenyl)acetohydrazide
IUPAC Traditional name
2-(2-nitrophenyl)acetohydrazide
Synonyms
2-(2-Nitrophenyl)acetohydrazide
CAS Number
114953-81-0
MDL Number
MFCD03423205
PubChem SID
160990604
PubChem CID
5190869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5190869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.607602  H Acceptors
H Donor LogD (pH = 5.5) 0.44578737 
LogD (pH = 7.4) 0.44752064  Log P 0.44755998 
Molar Refractivity 49.9924 cm3 Polarizability 18.575514 Å3
Polar Surface Area 98.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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