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66121-69-5 molecular structure
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1-methyl-1H-imidazole-4-carbonitrile

ChemBase ID: 77226
Molecular Formular: C5H5N3
Molecular Mass: 107.1133
Monoisotopic Mass: 107.04834718
SMILES and InChIs

SMILES:
n1cn(cc1C#N)C
Canonical SMILES:
Cn1cc(nc1)C#N
InChI:
InChI=1S/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3
InChIKey:
LAKVILSENFFPRR-UHFFFAOYSA-N

Cite this record

CBID:77226 http://www.chembase.cn/molecule-77226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole-4-carbonitrile
IUPAC Traditional name
1-methylimidazole-4-carbonitrile
Synonyms
4-Cyano-1-methyl-1H-imidazole
1-Methyl-1H-imidazole-4-carbonitrile 97%
1-Methyl-1H-imidazole-4-carbonitrile
CAS Number
66121-69-5
MDL Number
MFCD06411537
PubChem SID
162042099
PubChem CID
2795115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32038352  LogD (pH = 7.4) 0.32039818 
Log P 0.32039836  Molar Refractivity 29.2591 cm3
Polarizability 10.754667 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-66°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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