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1028-86-0 molecular structure
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N-(2-chloropyridin-3-yl)-2-nitrobenzamide

ChemBase ID: 69249
Molecular Formular: C12H8ClN3O3
Molecular Mass: 277.66322
Monoisotopic Mass: 277.02541881
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)[N+](=O)[O-])Nc1c(nccc1)Cl
Canonical SMILES:
Clc1ncccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H8ClN3O3/c13-11-9(5-3-7-14-11)15-12(17)8-4-1-2-6-10(8)16(18)19/h1-7H,(H,15,17)
InChIKey:
JZEBEDCRJXPXIC-UHFFFAOYSA-N

Cite this record

CBID:69249 http://www.chembase.cn/molecule-69249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloropyridin-3-yl)-2-nitrobenzamide
IUPAC Traditional name
N-(2-chloropyridin-3-yl)-2-nitrobenzamide
Synonyms
N-(2-Chloropyridin-3-yl)-2-nitrobenzamide
CAS Number
1028-86-0
MDL Number
MFCD03389530
PubChem SID
162103487
PubChem CID
70570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2490425  H Acceptors
H Donor LogD (pH = 5.5) 2.6116514 
LogD (pH = 7.4) 2.6110804  Log P 2.6116643 
Molar Refractivity 71.6212 cm3 Polarizability 25.940802 Å3
Polar Surface Area 85.13 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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