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1185320-34-6 molecular structure
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9-oxa-2-azaspiro[5.5]undecan-1-one

ChemBase ID: 57840
Molecular Formular: C9H15NO2
Molecular Mass: 169.2209
Monoisotopic Mass: 169.11027873
SMILES and InChIs

SMILES:
C12(CCOCC1)C(=O)NCCC2
Canonical SMILES:
O=C1NCCCC21CCOCC2
InChI:
InChI=1S/C9H15NO2/c11-8-9(2-1-5-10-8)3-6-12-7-4-9/h1-7H2,(H,10,11)
InChIKey:
GRQWYGAXLZOYEE-UHFFFAOYSA-N

Cite this record

CBID:57840 http://www.chembase.cn/molecule-57840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-oxa-2-azaspiro[5.5]undecan-1-one
IUPAC Traditional name
9-oxa-2-azaspiro[5.5]undecan-1-one
Synonyms
9-Oxa-2-azaspiro[5.5]undecan-1-one
CAS Number
1185320-34-6
MDL Number
MFCD12827504
PubChem SID
162062603
PubChem CID
45791235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.580377  H Acceptors
H Donor LogD (pH = 5.5) 0.14144339 
LogD (pH = 7.4) 0.14144358  Log P 0.14144361 
Molar Refractivity 45.4837 cm3 Polarizability 17.768986 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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