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171084-93-8 molecular structure
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1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

ChemBase ID: 797120
Molecular Formular: C10H10N2
Molecular Mass: 158.1998
Monoisotopic Mass: 158.08439833
SMILES and InChIs

SMILES:
c1cc2c(cc1C#N)CCNC2
Canonical SMILES:
N#Cc1ccc2c(c1)CCNC2
InChI:
InChI=1S/C10H10N2/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-2,5,12H,3-4,7H2
InChIKey:
RKWNQODBLXZUES-UHFFFAOYSA-N

Cite this record

CBID:797120 http://www.chembase.cn/molecule-797120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
IUPAC Traditional name
1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
Synonyms
1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6691114  LogD (pH = 7.4) -0.30908704 
Log P 1.4275793  Molar Refractivity 48.3372 cm3
Polarizability 18.410824 Å3 Polar Surface Area 35.82 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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