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157763-81-0 molecular structure
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2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile

ChemBase ID: 294205
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
CC(C)(c1nc2ccccc2o1)C#N
Canonical SMILES:
N#CC(c1nc2c(o1)cccc2)(C)C
InChI:
InChI=1S/C11H10N2O/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,1-2H3
InChIKey:
VNMKWZBURQHRLC-UHFFFAOYSA-N

Cite this record

CBID:294205 http://www.chembase.cn/molecule-294205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile
IUPAC Traditional name
2-(1,3-benzoxazol-2-yl)-2-methylpropanenitrile
Synonyms
2-(Benzo[d]oxazol-2-yl)-2-methylpropanenitrile
CAS Number
157763-81-0
PubChem SID
180679736
PubChem CID
34177945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD71098 Please log in.
Data Source Data ID
PubChem 34177945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4921079  LogD (pH = 7.4) 2.492108 
Log P 2.492108  Molar Refractivity 51.5627 cm3
Polarizability 21.035486 Å3 Polar Surface Area 49.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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