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MFCD00956008 molecular structure
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N'-(3-nitropyridin-4-yl)acetohydrazide

ChemBase ID: 92764
Molecular Formular: C7H8N4O3
Molecular Mass: 196.16342
Monoisotopic Mass: 196.05964014
SMILES and InChIs

SMILES:
n1cc(c(cc1)NNC(=O)C)[N+](=O)[O-]
Canonical SMILES:
CC(=O)NNc1ccncc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N4O3/c1-5(12)9-10-6-2-3-8-4-7(6)11(13)14/h2-4H,1H3,(H,8,10)(H,9,12)
InChIKey:
MZXDFFGWNNDJEP-UHFFFAOYSA-N

Cite this record

CBID:92764 http://www.chembase.cn/molecule-92764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(3-nitropyridin-4-yl)acetohydrazide
IUPAC Traditional name
N'-(3-nitropyridin-4-yl)acetohydrazide
Synonyms
4-(2-Acetylhydrazino)-3-nitropyridine
MDL Number
MFCD00956008
PubChem SID
162079462
PubChem CID
3851780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9519 external link Add to cart Please log in.
Data Source Data ID
PubChem 3851780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.013533  H Acceptors
H Donor LogD (pH = 5.5) 0.4441933 
LogD (pH = 7.4) 0.44421673  Log P 0.4442265 
Molar Refractivity 49.3143 cm3 Polarizability 17.48014 Å3
Polar Surface Area 99.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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