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30742-60-0 molecular structure
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5-nitro-2-(piperidin-1-yl)benzaldehyde

ChemBase ID: 44176
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
c1(ccc(cc1C=O)[N+](=O)[O-])N1CCCCC1
Canonical SMILES:
O=Cc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O3/c15-9-10-8-11(14(16)17)4-5-12(10)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
InChIKey:
WPONLEWKUHGAEI-UHFFFAOYSA-N

Cite this record

CBID:44176 http://www.chembase.cn/molecule-44176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-(piperidin-1-yl)benzaldehyde
IUPAC Traditional name
5-nitro-2-(piperidin-1-yl)benzaldehyde
Synonyms
5-Nitro-2-piperidinobenzenecarbaldehyde
5-Nitro-2-piperidinobenzaldehyde
5-Nitro-2-(piperidin-1-yl)benzaldehyde
CAS Number
30742-60-0
MDL Number
MFCD00439925
PubChem SID
162048939
PubChem CID
2737078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5841422  LogD (pH = 7.4) 2.5841424 
Log P 2.5841424  Molar Refractivity 66.5373 cm3
Polarizability 23.729994 Å3 Polar Surface Area 66.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 123 °C expand Show data source
122-123°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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