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162104240 molecular structure
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1-ethyl-3,3,7-trimethyl-5-nitro-2,3-dihydro-1H-indol-2-one

ChemBase ID: 72126
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
N1(C(=O)C(c2c1c(cc([N+](=O)[O-])c2)C)(C)C)CC
Canonical SMILES:
CCN1c2c(C)cc(cc2C(C1=O)(C)C)[N+](=O)[O-]
InChI:
InChI=1S/C13H16N2O3/c1-5-14-11-8(2)6-9(15(17)18)7-10(11)13(3,4)12(14)16/h6-7H,5H2,1-4H3
InChIKey:
AXOWQJSPUAUQKT-UHFFFAOYSA-N

Cite this record

CBID:72126 http://www.chembase.cn/molecule-72126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-3,3,7-trimethyl-5-nitro-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
Synonyms
1-Ethyl-3,3,7-trimethyl-5-nitro-1,3-dihydro-2H-indol-2-one
PubChem SID
162104240
PubChem CID
71300011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71300011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8453305  LogD (pH = 7.4) 2.8453305 
Log P 2.8453305  Molar Refractivity 68.8908 cm3
Polarizability 25.488 Å3 Polar Surface Area 66.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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