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23821-37-6 molecular structure
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3-oxo-3-(pyridin-4-yl)propanenitrile

ChemBase ID: 86780
Molecular Formular: C8H6N2O
Molecular Mass: 146.14604
Monoisotopic Mass: 146.04801282
SMILES and InChIs

SMILES:
n1ccc(cc1)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1ccncc1
InChI:
InChI=1S/C8H6N2O/c9-4-1-8(11)7-2-5-10-6-3-7/h2-3,5-6H,1H2
InChIKey:
PPBAZOANEQPCKG-UHFFFAOYSA-N

Cite this record

CBID:86780 http://www.chembase.cn/molecule-86780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3-(pyridin-4-yl)propanenitrile
IUPAC Traditional name
3-oxo-3-(pyridin-4-yl)propanenitrile
Synonyms
3-Oxo-3-(pyridin-4-yl)propionitrile
4-(Cyanoacetyl)pyridine
3-Oxo-3-(pyridin-4-yl)propanenitrile
CAS Number
23821-37-6
MDL Number
MFCD06656807
PubChem SID
162073896
PubChem CID
15731535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR2995 external link Add to cart Please log in.
Data Source Data ID
PubChem 15731535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.761075  H Acceptors
H Donor LogD (pH = 5.5) 0.26233253 
LogD (pH = 7.4) 0.26338288  Log P 0.26339823 
Molar Refractivity 39.6273 cm3 Polarizability 14.858064 Å3
Polar Surface Area 53.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
95-96°C expand Show data source
Storage Warning
Harmful/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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