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219763-83-4 molecular structure
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4-chloroquinoline-6-carbonitrile

ChemBase ID: 52819
Molecular Formular: C10H5ClN2
Molecular Mass: 188.6131
Monoisotopic Mass: 188.01412585
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ccn2)Cl)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)c(Cl)ccn2
InChI:
InChI=1S/C10H5ClN2/c11-9-3-4-13-10-2-1-7(6-12)5-8(9)10/h1-5H
InChIKey:
FLRGXIDFVYOCLP-UHFFFAOYSA-N

Cite this record

CBID:52819 http://www.chembase.cn/molecule-52819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloroquinoline-6-carbonitrile
IUPAC Traditional name
4-chloroquinoline-6-carbonitrile
Synonyms
4-Chloroquinoline-6-carbonitrile
CAS Number
219763-83-4
MDL Number
MFCD08063204
PubChem SID
162057582
PubChem CID
20493581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057508 external link Add to cart Please log in.
Data Source Data ID
PubChem 20493581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.589048  LogD (pH = 7.4) 2.5910163 
Log P 2.5910413  Molar Refractivity 50.5057 cm3
Polarizability 20.653444 Å3 Polar Surface Area 36.68 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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