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21417-18-5 molecular structure
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2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide

ChemBase ID: 247343
Molecular Formular: C10H16ClNO
Molecular Mass: 201.69314
Monoisotopic Mass: 201.09204182
SMILES and InChIs

SMILES:
N(C(=O)CCl)(C1=CCCCC1)CC
Canonical SMILES:
CCN(C1=CCCCC1)C(=O)CCl
InChI:
InChI=1S/C10H16ClNO/c1-2-12(10(13)8-11)9-6-4-3-5-7-9/h6H,2-5,7-8H2,1H3
InChIKey:
QOLDHFIDPLVGMJ-UHFFFAOYSA-N

Cite this record

CBID:247343 http://www.chembase.cn/molecule-247343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide
IUPAC Traditional name
2-chloro-N-(cyclohex-1-en-1-yl)-N-ethylacetamide
Synonyms
2-chloro-N-cyclohex-1-en-1-yl-N-ethylacetamide
CAS Number
21417-18-5
MDL Number
MFCD06655415
PubChem SID
164303253
PubChem CID
4962031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12669 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.069979  H Acceptors
H Donor LogD (pH = 5.5) 1.7782295 
LogD (pH = 7.4) 1.7782295  Log P 1.7782295 
Molar Refractivity 56.2687 cm3 Polarizability 21.216413 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.977 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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