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451459-92-0 molecular structure
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2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile

ChemBase ID: 33990
Molecular Formular: C12H14N4O2
Molecular Mass: 246.26516
Monoisotopic Mass: 246.11167571
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(N2CCN(CC2)C)cc1)C#N)[O-]
Canonical SMILES:
N#Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
InChI:
InChI=1S/C12H14N4O2/c1-14-4-6-15(7-5-14)12-3-2-11(16(17)18)8-10(12)9-13/h2-3,8H,4-7H2,1H3
InChIKey:
LFOKDMGRKXOPEC-UHFFFAOYSA-N

Cite this record

CBID:33990 http://www.chembase.cn/molecule-33990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile
IUPAC Traditional name
2-(4-methylpiperazin-1-yl)-5-nitrobenzonitrile
Synonyms
2-(4-Methylpiperazin-1-yl)-5-nitrobenzonitrile
CAS Number
451459-92-0
MDL Number
MFCD02939906
PubChem SID
160997297
PubChem CID
2905812

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.13197862  LogD (pH = 7.4) 1.5525302 
Log P 1.7244897  Molar Refractivity 68.5788 cm3
Polarizability 25.18454 Å3 Polar Surface Area 73.41 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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