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65169-58-6 molecular structure
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6-methyl-5-nitropyridine-2-carbonitrile

ChemBase ID: 292323
Molecular Formular: C7H5N3O2
Molecular Mass: 163.1335
Monoisotopic Mass: 163.03817642
SMILES and InChIs

SMILES:
Cc1nc(ccc1[N+](=O)[O-])C#N
Canonical SMILES:
N#Cc1ccc(c(n1)C)[N+](=O)[O-]
InChI:
InChI=1S/C7H5N3O2/c1-5-7(10(11)12)3-2-6(4-8)9-5/h2-3H,1H3
InChIKey:
BOQXPAKRNJXZFB-UHFFFAOYSA-N

Cite this record

CBID:292323 http://www.chembase.cn/molecule-292323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-5-nitropyridine-2-carbonitrile
IUPAC Traditional name
6-methyl-5-nitropyridine-2-carbonitrile
Synonyms
6-Methyl-5-nitropicolinonitrile
CAS Number
65169-58-6
PubChem SID
180677854
PubChem CID
12404038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241112 Please log in.
Data Source Data ID
PubChem 12404038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0688742  LogD (pH = 7.4) 1.0688742 
Log P 1.0688742  Molar Refractivity 40.1627 cm3
Polarizability 14.978224 Å3 Polar Surface Area 79.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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