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127168-68-7 molecular structure
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2-benzyl-5-nitro-2,3-dihydro-1H-isoindole

ChemBase ID: 287588
Molecular Formular: C15H14N2O2
Molecular Mass: 254.28386
Monoisotopic Mass: 254.1055277
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cc2CN(Cc3ccccc3)Cc2cc1
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)CN(C2)Cc1ccccc1
InChI:
InChI=1S/C15H14N2O2/c18-17(19)15-7-6-13-10-16(11-14(13)8-15)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKey:
YOSBGQUETRDJDU-UHFFFAOYSA-N

Cite this record

CBID:287588 http://www.chembase.cn/molecule-287588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-5-nitro-2,3-dihydro-1H-isoindole
IUPAC Traditional name
2-benzyl-5-nitro-1,3-dihydroisoindole
Synonyms
2-Benzyl-5-nitroisoindoline
CAS Number
127168-68-7
PubChem SID
180673119
PubChem CID
12065977

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158314 Please log in.
Data Source Data ID
PubChem 12065977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2139719  LogD (pH = 7.4) 3.268665 
Log P 3.3303273  Molar Refractivity 74.0884 cm3
Polarizability 28.088274 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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