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54786-86-6 molecular structure
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2-nitroso-octahydrocyclopenta[c]pyrrole

ChemBase ID: 175432
Molecular Formular: C7H12N2O
Molecular Mass: 140.18298
Monoisotopic Mass: 140.09496301
SMILES and InChIs

SMILES:
C12C(CCC1)CN(C2)N=O
Canonical SMILES:
O=NN1CC2C(C1)CCC2
InChI:
InChI=1S/C7H12N2O/c10-8-9-4-6-2-1-3-7(6)5-9/h6-7H,1-5H2
InChIKey:
FSCBDDOKZIRLCN-UHFFFAOYSA-N

Cite this record

CBID:175432 http://www.chembase.cn/molecule-175432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitroso-octahydrocyclopenta[c]pyrrole
IUPAC Traditional name
2-nitroso-hexahydro-1H-cyclopenta[c]pyrrole
Synonyms
Octahydro-2-nitrosocyclopenta[c]pyrrole
3-Nitroso-3-azabicyclo[3.3.0]octane
N-Nitroso-3-azabicyclo[3.3.0]octane
CAS Number
54786-86-6
PubChem SID
164231342
PubChem CID
6453079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N524900 external link Add to cart
PubChem 6453079 external link
Data Source Data ID Price
TRC
N524900 external link Add to cart Please log in.
Data Source Data ID
PubChem 6453079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1547346  LogD (pH = 7.4) 1.1551938 
Log P 1.1551996  Molar Refractivity 39.3335 cm3
Polarizability 14.650309 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N524900 external link
N-Nitroso substituted azabicycooctane used in the preparation of various ureas and other pharmaceutical compounds.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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