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34259-84-2 molecular structure
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1-(4-nitrobenzoyl)piperidin-4-one

ChemBase ID: 41137
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
C1CN(CCC1=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H12N2O4/c15-11-5-7-13(8-6-11)12(16)9-1-3-10(4-2-9)14(17)18/h1-4H,5-8H2
InChIKey:
LQQFSAFLSZJSEH-UHFFFAOYSA-N

Cite this record

CBID:41137 http://www.chembase.cn/molecule-41137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrobenzoyl)piperidin-4-one
IUPAC Traditional name
1-(4-nitrobenzoyl)piperidin-4-one
Synonyms
1-(4-Nitrobenzoyl)tetrahydro-4(1H)-pyridinone
1-(4-NITRO-BENZOYL)-PIPERIDIN-4-ONE
CAS Number
34259-84-2
MDL Number
MFCD03012121
PubChem SID
162045900
PubChem CID
3450714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3450714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.70117  H Acceptors
H Donor LogD (pH = 5.5) 1.1941857 
LogD (pH = 7.4) 1.1941857  Log P 1.1941857 
Molar Refractivity 63.7257 cm3 Polarizability 23.665766 Å3
Polar Surface Area 80.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118 - 120 °C expand Show data source
118-120°C expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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