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MFCD09702209 molecular structure
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3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carbonitrile

ChemBase ID: 280191
Molecular Formular: C9H11N3O
Molecular Mass: 177.20314
Monoisotopic Mass: 177.09021199
SMILES and InChIs

SMILES:
C1(=C(N2C(C1=O)CCCC2)N)C#N
Canonical SMILES:
N#CC1=C(N)N2C(C1=O)CCCC2
InChI:
InChI=1S/C9H11N3O/c10-5-6-8(13)7-3-1-2-4-12(7)9(6)11/h7H,1-4,11H2
InChIKey:
BLCSFJYUSIXJHF-UHFFFAOYSA-N

Cite this record

CBID:280191 http://www.chembase.cn/molecule-280191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carbonitrile
IUPAC Traditional name
3-amino-1-oxo-6,7,8,8a-tetrahydro-5H-indolizine-2-carbonitrile
Synonyms
3-amino-1-oxo-1,5,6,7,8,8a-hexahydroindolizine-2-carbonitrile
MDL Number
MFCD09702209
PubChem SID
180665722
PubChem CID
16228847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87281 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.807301  H Acceptors
H Donor LogD (pH = 5.5) -0.4909601 
LogD (pH = 7.4) -1.9347429  Log P 0.6670185 
Molar Refractivity 57.8648 cm3 Polarizability 17.827192 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.59 expand Show data source
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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