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1159826-78-4 molecular structure
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4-nitro-2,3-dihydro-1H-isoindole hydrochloride

ChemBase ID: 815652
Molecular Formular: C8H9ClN2O2
Molecular Mass: 200.62226
Monoisotopic Mass: 200.03525522
SMILES and InChIs

SMILES:
Cl.C1NCc2c1cccc2[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1CNC2.Cl
InChI:
InChI=1S/C8H8N2O2.ClH/c11-10(12)8-3-1-2-6-4-9-5-7(6)8;/h1-3,9H,4-5H2;1H
InChIKey:
QQCXKKIPWXYQDJ-UHFFFAOYSA-N

Cite this record

CBID:815652 http://www.chembase.cn/molecule-815652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-2,3-dihydro-1H-isoindole hydrochloride
IUPAC Traditional name
4-nitro-2,3-dihydro-1H-isoindole hydrochloride
Synonyms
4-nitroisoindoline hydrochloride
CAS Number
1159826-78-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38012 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5285702  LogD (pH = 7.4) 0.16570954 
Log P 1.2228061  Molar Refractivity 44.1811 cm3
Polarizability 16.670713 Å3 Polar Surface Area 55.17 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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