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166104-19-4 molecular structure
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tert-butyl 5-nitro-1H-indole-1-carboxylate

ChemBase ID: 67814
Molecular Formular: C13H14N2O4
Molecular Mass: 262.26126
Monoisotopic Mass: 262.09535694
SMILES and InChIs

SMILES:
n1(ccc2cc(ccc12)[N+](=O)[O-])C(=O)OC(C)(C)C
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)ccn2C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-8-10(15(17)18)4-5-11(9)14/h4-8H,1-3H3
InChIKey:
GSHXPDVMVVLYLH-UHFFFAOYSA-N

Cite this record

CBID:67814 http://www.chembase.cn/molecule-67814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-nitro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 5-nitroindole-1-carboxylate
Synonyms
tert-Butyl 5-nitro-1H-indole-1-carboxylate
CAS Number
166104-19-4
MDL Number
MFCD09953094
PubChem SID
162033549
PubChem CID
11680504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11680504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0050519  LogD (pH = 7.4) 3.0050519 
Log P 3.0050519  Molar Refractivity 68.1645 cm3
Polarizability 27.354528 Å3 Polar Surface Area 74.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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