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93683-65-9 molecular structure
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6-chloro-3-nitropyridine-2-carbonitrile

ChemBase ID: 52700
Molecular Formular: C6H2ClN3O2
Molecular Mass: 183.55198
Monoisotopic Mass: 182.983554
SMILES and InChIs

SMILES:
c1c(nc(c(c1)[N+](=O)[O-])C#N)Cl
Canonical SMILES:
[O-][N+](=O)c1ccc(nc1C#N)Cl
InChI:
InChI=1S/C6H2ClN3O2/c7-6-2-1-5(10(11)12)4(3-8)9-6/h1-2H
InChIKey:
XVIHGTRTKQZJAC-UHFFFAOYSA-N

Cite this record

CBID:52700 http://www.chembase.cn/molecule-52700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3-nitropyridine-2-carbonitrile
IUPAC Traditional name
6-chloro-3-nitropyridine-2-carbonitrile
Synonyms
6-Chloro-3-nitropicolinonitrile
6-Chloro-2-cyano-3-nitropyridine
6-Chloro-3-nitropicolinonitrile
6-Chloro-3-nitropyridine-2-carbonitrile 97%
6-Chloro-2-Cyano-3-Nitropyridine
CAS Number
93683-65-9
MDL Number
MFCD06657641
PubChem SID
162057463
PubChem CID
13381705

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7617259  LogD (pH = 7.4) 1.7617259 
Log P 1.7617259  Molar Refractivity 41.4373 cm3
Polarizability 15.267572 Å3 Polar Surface Area 79.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-111°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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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