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41959-45-9 molecular structure
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5-nitro-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 243568
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
[N+](=O)(c1c2c(CNCC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1CCNC2
InChI:
InChI=1S/C9H10N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-3,10H,4-6H2
InChIKey:
YJNKVSVKLAVIMU-UHFFFAOYSA-N

Cite this record

CBID:243568 http://www.chembase.cn/molecule-243568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
5-nitro-1,2,3,4-tetrahydroisoquinoline
Synonyms
5-nitro-1,2,3,4-tetrahydroisoquinoline
CAS Number
41959-45-9
MDL Number
MFCD06804518
PubChem SID
164299478
PubChem CID
11379906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11379906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4708102  LogD (pH = 7.4) 0.073708974 
Log P 1.5114673  Molar Refractivity 48.9361 cm3
Polarizability 18.435408 Å3 Polar Surface Area 55.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.338 expand Show data source
Purity
95% expand Show data source
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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