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565452-98-4 molecular structure
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(2R)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile

ChemBase ID: 815613
Molecular Formular: C7H9ClN2O
Molecular Mass: 172.61216
Monoisotopic Mass: 172.0403406
SMILES and InChIs

SMILES:
N1([C@H](CCC1)C#N)C(=O)CCl
Canonical SMILES:
N#C[C@H]1CCCN1C(=O)CCl
InChI:
InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m1/s1
InChIKey:
YCWRPKBYQZOLCD-ZCFIWIBFSA-N

Cite this record

CBID:815613 http://www.chembase.cn/molecule-815613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
IUPAC Traditional name
(2R)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
Synonyms
(R)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
CAS Number
565452-98-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37971 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37971 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.108093545  LogD (pH = 7.4) 0.108093545 
Log P 0.108093545  Molar Refractivity 41.3627 cm3
Polarizability 15.869517 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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