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30510-18-0 molecular structure
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3-oxo-3-(pyridin-3-yl)propanenitrile

ChemBase ID: 43370
Molecular Formular: C8H6N2O
Molecular Mass: 146.14604
Monoisotopic Mass: 146.04801282
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1cccnc1
InChI:
InChI=1S/C8H6N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6H,3H2
InChIKey:
MDNYQXMCDAKSIW-UHFFFAOYSA-N

Cite this record

CBID:43370 http://www.chembase.cn/molecule-43370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3-(pyridin-3-yl)propanenitrile
IUPAC Traditional name
3-oxo-3-(pyridin-3-yl)propanenitrile
Synonyms
3-Oxo-3-pyridin-3-ylpropanenitrile
3-Oxo-3-pyridin-3-yl-propionitrile
3-Oxo-3-(3-pyridinyl)propanenitrile
CAS Number
30510-18-0
MDL Number
MFCD08282797
PubChem SID
162048133
PubChem CID
15731534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.507124  H Acceptors
H Donor LogD (pH = 5.5) 0.25652775 
LogD (pH = 7.4) 0.26330748  Log P 0.26339823 
Molar Refractivity 39.6273 cm3 Polarizability 14.857977 Å3
Polar Surface Area 53.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81 °C expand Show data source
79-81°C expand Show data source
Storage Condition
Store under N2 at -18°C expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, KEEP COLD expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
97% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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