Home > Compound List > Compound details
1373253-28-1 molecular structure
click picture or here to close

4-oxopiperidine-3-carbonitrile hydrochloride

ChemBase ID: 70824
Molecular Formular: C6H9ClN2O
Molecular Mass: 160.60146
Monoisotopic Mass: 160.0403406
SMILES and InChIs

SMILES:
N1CC(C(=O)CC1)C#N.Cl
Canonical SMILES:
C1NCCC(=O)C1C#N.Cl
InChI:
InChI=1S/C6H8N2O.ClH/c7-3-5-4-8-2-1-6(5)9;/h5,8H,1-2,4H2;1H
InChIKey:
FVYQXGXHUIVIRE-UHFFFAOYSA-N

Cite this record

CBID:70824 http://www.chembase.cn/molecule-70824.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxopiperidine-3-carbonitrile hydrochloride
IUPAC Traditional name
4-oxopiperidine-3-carbonitrile hydrochloride
Synonyms
4-Oxopiperidine-3-carbonitrile hydrochloride
CAS Number
1373253-28-1
MDL Number
MFCD16251150
PubChem SID
162103506
PubChem CID
56965777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.218168  H Acceptors
H Donor LogD (pH = 5.5) -0.8442895 
LogD (pH = 7.4) -0.8247388  Log P -0.62163514 
Molar Refractivity 32.4398 cm3 Polarizability 12.5167055 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle