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13610-55-4 molecular structure
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3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile

ChemBase ID: 86537
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1(c(=O)oc2ccccc12)CCC#N
Canonical SMILES:
N#CCCn1c(=O)oc2c1cccc2
InChI:
InChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
InChIKey:
CAVKDMJWXRXNJH-UHFFFAOYSA-N

Cite this record

CBID:86537 http://www.chembase.cn/molecule-86537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile
IUPAC Traditional name
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
Synonyms
3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanenitrile
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanenitrile
CAS Number
13610-55-4
MDL Number
MFCD00052165
PubChem SID
162073653
PubChem CID
2799290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2799290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9686376  LogD (pH = 7.4) 0.9686376 
Log P 0.9686376  Molar Refractivity 49.1434 cm3
Polarizability 18.70028 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°C expand Show data source
Hydrophobicity(logP)
0.771 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% 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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