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5367-58-8 molecular structure
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5-nitro-2-(piperidin-1-yl)aniline

ChemBase ID: 42929
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(N2CCCCC2)cc1)N)[O-]
Canonical SMILES:
Nc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
InChI:
InChI=1S/C11H15N3O2/c12-10-8-9(14(15)16)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
InChIKey:
DMIMWGHYIPFAIF-UHFFFAOYSA-N

Cite this record

CBID:42929 http://www.chembase.cn/molecule-42929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-(piperidin-1-yl)aniline
IUPAC Traditional name
5-nitro-2-(piperidin-1-yl)aniline
Synonyms
5-Nitro-2-piperidinoaniline
CAS Number
5367-58-8
MDL Number
MFCD00852821
PubChem SID
162047692
PubChem CID
2760238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0425878  LogD (pH = 7.4) 2.0427125 
Log P 2.042714  Molar Refractivity 64.6537 cm3
Polarizability 22.961447 Å3 Polar Surface Area 75.08 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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