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65618-88-4 molecular structure
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1-(2-chlorophenyl)-4-oxocyclohexane-1-carbonitrile

ChemBase ID: 795886
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
C1(CCC(=O)CC1)(C#N)c1c(cccc1)Cl
Canonical SMILES:
N#CC1(CCC(=O)CC1)c1ccccc1Cl
InChI:
InChI=1S/C13H12ClNO/c14-12-4-2-1-3-11(12)13(9-15)7-5-10(16)6-8-13/h1-4H,5-8H2
InChIKey:
BIMOIQNSDSBDDZ-UHFFFAOYSA-N

Cite this record

CBID:795886 http://www.chembase.cn/molecule-795886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
IUPAC Traditional name
1-(2-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
Synonyms
1-(2-Chlorophenyl)-4-oxocyclohexanecarbonitrile
CAS Number
65618-88-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O993 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.378197  H Acceptors
H Donor LogD (pH = 5.5) 3.0627506 
LogD (pH = 7.4) 3.0627506  Log P 3.0627506 
Molar Refractivity 62.8674 cm3 Polarizability 24.273573 Å3
Polar Surface Area 40.86 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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