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147734-20-1 molecular structure
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2-benzyl-4-nitro-2,3-dihydro-1H-isoindole hydrochloride

ChemBase ID: 292874
Molecular Formular: C15H15ClN2O2
Molecular Mass: 290.7448
Monoisotopic Mass: 290.08220541
SMILES and InChIs

SMILES:
Cl.C(c1ccccc1)N1Cc2cccc(c2C1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1CN(C2)Cc1ccccc1.Cl
InChI:
InChI=1S/C15H14N2O2.ClH/c18-17(19)15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12;/h1-8H,9-11H2;1H
InChIKey:
ZQTKHZYKZMCXKL-UHFFFAOYSA-N

Cite this record

CBID:292874 http://www.chembase.cn/molecule-292874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-4-nitro-2,3-dihydro-1H-isoindole hydrochloride
IUPAC Traditional name
2-benzyl-4-nitro-1,3-dihydroisoindole hydrochloride
Synonyms
2-Benzyl-4-nitroisoindoline hydrochloride
CAS Number
147734-20-1
PubChem SID
180678405
PubChem CID
70700954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241775 Please log in.
Data Source Data ID
PubChem 70700954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1865304  LogD (pH = 7.4) 3.2646077 
Log P 3.3303273  Molar Refractivity 74.0884 cm3
Polarizability 28.088675 Å3 Polar Surface Area 46.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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