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MFCD19381758 molecular structure
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2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate

ChemBase ID: 90769
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C(=O)OCC)C#N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc(c(c1)C#N)C(=O)OCC
InChI:
InChI=1S/C12H12N2O4/c1-3-17-11(15)9-5-8(6-13)10(14-7-9)12(16)18-4-2/h5,7H,3-4H2,1-2H3
InChIKey:
PZLAJLRXHFTQIF-UHFFFAOYSA-N

Cite this record

CBID:90769 http://www.chembase.cn/molecule-90769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate
IUPAC Traditional name
2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate
Synonyms
2,5-diethyl 3-cyanopyridine-2,5-dicarboxylate
2,5-Bis(ethoxycarbonyl)nicotinonitrile
2,5-Bis(ethoxycarbonyl)-3-cyanopyridine
Diethyl 3-cyanopyridine-2,5-dicarboxylate
MDL Number
MFCD19381758
PubChem SID
162077500
PubChem CID
66545163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66545163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5180898  LogD (pH = 7.4) 1.5180898 
Log P 1.5180898  Molar Refractivity 62.7985 cm3
Polarizability 23.883995 Å3 Polar Surface Area 89.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52 - 53 °C expand Show data source
52-53°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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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