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54054-85-2 molecular structure
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1-(3-nitrophenyl)piperazine

ChemBase ID: 70967
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
N1(CCNCC1)c1cc(ccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)N1CCNCC1
InChI:
InChI=1S/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
InChIKey:
LHHZRIYUOZPKSG-UHFFFAOYSA-N

Cite this record

CBID:70967 http://www.chembase.cn/molecule-70967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-nitrophenyl)piperazine
IUPAC Traditional name
1-(3-nitrophenyl)piperazine
Synonyms
1-(3-Nitrophenyl)piperazine
CAS Number
54054-85-2
294210-79-0
MDL Number
MFCD03444407
PubChem SID
162036675
PubChem CID
2760216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4965348  LogD (pH = 7.4) 0.048424345 
Log P 1.4853455  Molar Refractivity 57.5625 cm3
Polarizability 21.50202 Å3 Polar Surface Area 58.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.19 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
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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