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50677-28-6 molecular structure
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N'-(2-chloroacetyl)-4-nitrobenzohydrazide

ChemBase ID: 233375
Molecular Formular: C9H8ClN3O4
Molecular Mass: 257.63052
Monoisotopic Mass: 257.02033343
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(C(=O)NNC(=O)CCl)cc1)[O-]
Canonical SMILES:
ClCC(=O)NNC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H8ClN3O4/c10-5-8(14)11-12-9(15)6-1-3-7(4-2-6)13(16)17/h1-4H,5H2,(H,11,14)(H,12,15)
InChIKey:
XMXPKWWBXQQICE-UHFFFAOYSA-N

Cite this record

CBID:233375 http://www.chembase.cn/molecule-233375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(2-chloroacetyl)-4-nitrobenzohydrazide
IUPAC Traditional name
N'-(2-chloroacetyl)-4-nitrobenzohydrazide
Synonyms
N'-(chloroacetyl)-4-nitrobenzohydrazide
CAS Number
50677-28-6
MDL Number
MFCD00429596
PubChem SID
164289285
PubChem CID
3674437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08134 external link Add to cart Please log in.
Data Source Data ID
PubChem 3674437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9761767  H Acceptors
H Donor LogD (pH = 5.5) 0.69914514 
LogD (pH = 7.4) 0.2638659  Log P 0.71176475 
Molar Refractivity 60.0802 cm3 Polarizability 22.004171 Å3
Polar Surface Area 104.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.099 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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