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219763-82-3 molecular structure
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4-hydroxyquinoline-6-carbonitrile

ChemBase ID: 52818
Molecular Formular: C10H6N2O
Molecular Mass: 170.16744
Monoisotopic Mass: 170.04801282
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ccn2)O)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)c(O)ccn2
InChI:
InChI=1S/C10H6N2O/c11-6-7-1-2-9-8(5-7)10(13)3-4-12-9/h1-5H,(H,12,13)
InChIKey:
ZRQABNJYWSVSCU-UHFFFAOYSA-N

Cite this record

CBID:52818 http://www.chembase.cn/molecule-52818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyquinoline-6-carbonitrile
IUPAC Traditional name
4-hydroxyquinoline-6-carbonitrile
Synonyms
4-Hydroxyquinoline-6-carbonitrile
CAS Number
219763-82-3
MDL Number
MFCD08063203
PubChem SID
162057581
PubChem CID
11658351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057507 external link Add to cart Please log in.
Data Source Data ID
PubChem 11658351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.793143  H Acceptors
H Donor LogD (pH = 5.5) 1.6829089 
LogD (pH = 7.4) 1.6817033  Log P 1.6834314 
Molar Refractivity 47.6818 cm3 Polarizability 19.391674 Å3
Polar Surface Area 56.91 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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