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155396-16-0 molecular structure
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4-oxoadamantane-1-carboxamide

ChemBase ID: 58418
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
C1C2CC3(CC1C(=O)C(C2)C3)C(=O)N
Canonical SMILES:
O=C1C2CC3CC1CC(C2)(C3)C(=O)N
InChI:
InChI=1S/C11H15NO2/c12-10(14)11-3-6-1-7(4-11)9(13)8(2-6)5-11/h6-8H,1-5H2,(H2,12,14)
InChIKey:
WBKQGUVLWVPHQU-UHFFFAOYSA-N

Cite this record

CBID:58418 http://www.chembase.cn/molecule-58418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxoadamantane-1-carboxamide
IUPAC Traditional name
4-oxoadamantane-1-carboxamide
Synonyms
4-Oxoadamantane-1-carboxamide
CAS Number
155396-16-0
MDL Number
MFCD01825847
PubChem SID
162063181
PubChem CID
2843432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2843432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.173525  H Acceptors
H Donor LogD (pH = 5.5) 0.90555 
LogD (pH = 7.4) 0.9055503  Log P 0.9055503 
Molar Refractivity 50.9037 cm3 Polarizability 20.10625 Å3
Polar Surface Area 60.16 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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