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MFCD00087362 molecular structure
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2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetonitrile

ChemBase ID: 71630
Molecular Formular: C10H6N2O2
Molecular Mass: 186.16684
Monoisotopic Mass: 186.04292744
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC#N
Canonical SMILES:
N#CCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C10H6N2O2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,6H2
InChIKey:
KJTIDLYAIIARFO-UHFFFAOYSA-N

Cite this record

CBID:71630 http://www.chembase.cn/molecule-71630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetonitrile
IUPAC Traditional name
2-(1,3-dioxoisoindol-2-yl)acetonitrile
Synonyms
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetonitrile
2-(1,3-dioxoisoindolin-2-yl)acetonitrile
MDL Number
MFCD00087362
PubChem SID
162037104
PubChem CID
345881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 345881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45303127  LogD (pH = 7.4) 0.45303127 
Log P 0.45303127  Molar Refractivity 49.2754 cm3
Polarizability 17.708488 Å3 Polar Surface Area 61.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125 - 127°C expand Show data source
Hydrophobicity(logP)
0.639 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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